5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

C57H42ClF12N23O10 — CID 161392415

IUPAC5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2cccc(C(F)(F)F)c2)n1.O=C(Nc1ncn(-c2cccc(C(F)(F)F)c2)n1)c1cc(Cl)ccc1[N+](=O)[O-].O=C(Nc1ncn(-c2cccc(C(F)(F)F)c2)n1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-].O=[N+]([O-])c1ncn(-c2cccc(C(F)(F)F)c2)n1.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/C21H19F3N6O3.C16H9ClF3N5O3.C9H5F3N4O2.C9H7F3N4.C2H2N4O2/c22-21(23,24)14-5-4-6-16(11-14)29-13-25-20(27-29)26-19(31)17-12-15(7-8-18(17)30(32)33)28-9-2-1-3-10-28;17-10-4-5-13(25(27)28)12(7-10)14(26)22-15-21-8-24(23-15)11-3-1-2-9(6-11)16(18,19)20;10-9(11,12)6-2-1-3-7(4-6)15-5-13-8(14-15)16(17)18;10-9(11,12)6-2-1-3-7(4-6)16-5-14-8(13)15-16;7-6(8)2-3-1-4-5-2/h4-8,11-13H,1-3,9-10H2,(H,26,27,31);1-8H,(H,22,23,26);1-5H;1-5H,(H2,13,15);1H,(H,3,4,5)
InChIKeyVTDSNQBLIHMJSW-UHFFFAOYSA-N
MW1472.54 g/mol
LogP12.31
Rot. Bonds13

About 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 161392415) has the molecular formula C57H42ClF12N23O10 and a molecular weight of 1472.54 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
PubChem CID161392415
Molecular FormulaC57H42ClF12N23O10
Molecular Weight1472.54 g/mol
Exact Mass1471.30
IUPAC Name5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(-c2cccc(C(F)(F)F)c2)n1.O=C(Nc1ncn(-c2cccc(C(F)(F)F)c2)n1)c1cc(Cl)ccc1[N+](=O)[O-].O=C(Nc1ncn(-c2cccc(C(F)(F)F)c2)n1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-].O=[N+]([O-])c1ncn(-c2cccc(C(F)(F)F)c2)n1.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/C21H19F3N6O3.C16H9ClF3N5O3.C9H5F3N4O2.C9H7F3N4.C2H2N4O2/c22-21(23,24)14-5-4-6-16(11-14)29-13-25-20(27-29)26-19(31)17-12-15(7-8-18(17)30(32)33)28-9-2-1-3-10-28;17-10-4-5-13(25(27)28)12(7-10)14(26)22-15-21-8-24(23-15)11-3-1-2-9(6-11)16(18,19)20;10-9(11,12)6-2-1-3-7(4-6)15-5-13-8(14-15)16(17)18;10-9(11,12)6-2-1-3-7(4-6)16-5-14-8(13)15-16;7-6(8)2-3-1-4-5-2/h4-8,11-13H,1-3,9-10H2,(H,26,27,31);1-8H,(H,22,23,26);1-5H;1-5H,(H2,13,15);1H,(H,3,4,5)
InChIKeyVTDSNQBLIHMJSW-UHFFFAOYSA-N
XLogP12.31
TPSA424.43 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001472.54
LogP ≤ 512.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine (CID 161392415) is 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is Nc1ncn(-c2cccc(C(F)(F)F)c2)n1.O=C(Nc1ncn(-c2cccc(C(F)(F)F)c2)n1)c1cc(Cl)ccc1[N+](=O)[O-].O=C(Nc1ncn(-c2cccc(C(F)(F)F)c2)n1)c1cc(N2CCCCC2)ccc1[N+](=O)[O-].O=[N+]([O-])c1ncn(-c2cccc(C(F)(F)F)c2)n1.O=[N+]([O-])c1ncn[nH]1.
What is the InChIKey of 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is VTDSNQBLIHMJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3.C16H9ClF3N5O3.C9H5F3N4O2.C9H7F3N4.C2H2N4O2/c22-21(23,24)14-5-4-6-16(11-14)29-13-25-20(27-29)26-19(31)17-12-15(7-8-18(17)30(32)33)28-9-2-1-3-10-28;17-10-4-5-13(25(27)28)12(7-10)14(26)22-15-21-8-24(23-15)11-3-1-2-9(6-11)16(18,19)20;10-9(11,12)6-2-1-3-7(4-6)15-5-13-8(14-15)16(17)18;10-9(11,12)6-2-1-3-7(4-6)16-5-14-8(13)15-16;7-6(8)2-3-1-4-5-2/h4-8,11-13H,1-3,9-10H2,(H,26,27,31);1-8H,(H,22,23,26);1-5H;1-5H,(H2,13,15);1H,(H,3,4,5).
What are the key properties of 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine?
5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 1472.54 g/mol, XLogP of 12.31, 13 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;2-nitro-5-piperidin-1-yl-N-[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzamide;5-nitro-1H-1,2,4-triazole;3-nitro-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 161392415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).