(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one

C96H80ClF30N29O6 — CID 163696604

About (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one

(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one (PubChem CID 163696604) has the molecular formula C96H80ClF30N29O6 and a molecular weight of 2341.29 g/mol. Its IUPAC name is (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one
• PubChem CID: 163696604
• Molecular Formula: C96H80ClF30N29O6
• Molecular Weight: 2341.29 g/mol
• Exact Mass: 2339.61
• IUPAC Name: (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one
• SMILES: CCN1CCN(NC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1)CNc1cnccn1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CCN(Cc2ccccc2)CC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CCOCC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccncc1
• InChI: InChI=1S/C24H22F6N6O.C19H20F6N6O.C18H11ClF6N6O.C18H12F6N6O.C17H15F6N5O2/c25-23(26,27)19-12-18(13-20(14-19)24(28,29)30)22-31-16-36(33-22)7-6-21(37)32-35-10-8-34(9-11-35)15-17-4-2-1-3-5-17;1-2-29-5-7-30(8-6-29)27-16(32)3-4-31-12-26-17(28-31)13-9-14(18(20,21)22)11-15(10-13)19(23,24)25;19-15-12(17(20,21)22)5-10(6-13(15)18(23,24)25)16-29-9-31(30-16)4-1-11(32)7-28-14-8-26-2-3-27-14;19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-3-15(31)28-27-14-1-4-25-5-2-14;18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)2-1-14(29)25-27-3-5-30-6-4-27/h1-7,12-14,16H,8-11,15H2,(H,32,37);3-4,9-12H,2,5-8H2,1H3,(H,27,32);1-6,8-9H,7H2,(H,27,28);1-10H,(H,25,27)(H,28,31);1-2,7-10H,3-6H2,(H,25,29)/b7-6-;4-3-;4-1-;6-3-;2-1-
• InChIKey: JXMQXFVTJMISHC-ZHGIUTNSSA-N
• XLogP: 18.81
• TPSA: 375.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2341.29
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one?

The IUPAC name of (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one (CID 163696604) is (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one.

What is the SMILES notation for (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one?

The canonical SMILES for (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one is CCN1CCN(NC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)n1)CNc1cnccn1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CCN(Cc2ccccc2)CC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CCOCC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccncc1.

What is the InChIKey of (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one?

The InChIKey is JXMQXFVTJMISHC-ZHGIUTNSSA-N. The full InChI is InChI=1S/C24H22F6N6O.C19H20F6N6O.C18H11ClF6N6O.C18H12F6N6O.C17H15F6N5O2/c25-23(26,27)19-12-18(13-20(14-19)24(28,29)30)22-31-16-36(33-22)7-6-21(37)32-35-10-8-34(9-11-35)15-17-4-2-1-3-5-17;1-2-29-5-7-30(8-6-29)27-16(32)3-4-31-12-26-17(28-31)13-9-14(18(20,21)22)11-15(10-13)19(23,24)25;19-15-12(17(20,21)22)5-10(6-13(15)18(23,24)25)16-29-9-31(30-16)4-1-11(32)7-28-14-8-26-2-3-27-14;19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-3-15(31)28-27-14-1-4-25-5-2-14;18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-24-10-28(26-15)2-1-14(29)25-27-3-5-30-6-4-27/h1-7,12-14,16H,8-11,15H2,(H,32,37);3-4,9-12H,2,5-8H2,1H3,(H,27,32);1-6,8-9H,7H2,(H,27,28);1-10H,(H,25,27)(H,28,31);1-2,7-10H,3-6H2,(H,25,29)/b7-6-;4-3-;4-1-;6-3-;2-1-.

What are the key properties of (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one?

(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one has a molecular weight of 2341.29 g/mol, XLogP of 18.81, 26 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(4-ethylpiperazin-1-yl)prop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-morpholin-4-ylprop-2-enamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide;(Z)-4-[3-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one is sourced from PubChem (CID 163696604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).