3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C73H95ClN16O9 — CID 158273872

About 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 158273872) has the molecular formula C73H95ClN16O9 and a molecular weight of 1376.12 g/mol. Its IUPAC name is 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 158273872
• Molecular Formula: C73H95ClN16O9
• Molecular Weight: 1376.12 g/mol
• Exact Mass: 1374.72
• IUPAC Name: 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: C/C=C\n1cnc(-c2cc(C)cc(OC(C)C)c2)n1.CC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1.Cc1cc(OCCN2CCCC2)cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)c1.Cc1cc(OCCN2CCCC2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/2C21H28N4O3.C16H20ClN5O2.C15H19N3O/c2*1-16(2)28-20(26)6-9-25-15-22-21(23-25)18-12-17(3)13-19(14-18)27-11-10-24-7-4-5-8-24;1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4;1-5-6-18-10-16-15(17-18)13-7-12(4)8-14(9-13)19-11(2)3/h2*6,9,12-16H,4-5,7-8,10-11H2,1-3H3;5-11H,1-4H3,(H,19,20);5-11H,1-4H3/b9-6+;9-6-;2*6-5-
• InChIKey: GJJHQTSCPMXINK-RHHHVEGCSA-N
• XLogP: 13.07
• TPSA: 260.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.12
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 158273872) is 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is C/C=C\n1cnc(-c2cc(C)cc(OC(C)C)c2)n1.CC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1.Cc1cc(OCCN2CCCC2)cc(-c2ncn(/C=C/C(=O)OC(C)C)n2)c1.Cc1cc(OCCN2CCCC2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.

What is the InChIKey of 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is GJJHQTSCPMXINK-RHHHVEGCSA-N. The full InChI is InChI=1S/2C21H28N4O3.C16H20ClN5O2.C15H19N3O/c2*1-16(2)28-20(26)6-9-25-15-22-21(23-25)18-12-17(3)13-19(14-18)27-11-10-24-7-4-5-8-24;1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4;1-5-6-18-10-16-15(17-18)13-7-12(4)8-14(9-13)19-11(2)3/h2*6,9,12-16H,4-5,7-8,10-11H2,1-3H3;5-11H,1-4H3,(H,19,20);5-11H,1-4H3/b9-6+;9-6-;2*6-5-.

What are the key properties of 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 1376.12 g/mol, XLogP of 13.07, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 158273872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).