(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C42H46N8O7 — CID 159946625

About (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 159946625) has the molecular formula C42H46N8O7 and a molecular weight of 774.88 g/mol. Its IUPAC name is (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 159946625
• Molecular Formula: C42H46N8O7
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.35
• IUPAC Name: (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OCc3ccccn3)n2)c1.OCc1ccccn1
• InChI: InChI=1S/C21H22N4O3.C15H17N3O3.C6H7NO/c1-15(2)28-19-11-16(3)10-17(12-19)21-23-14-25(24-21)9-7-20(26)27-13-18-6-4-5-8-22-18;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20;8-5-6-3-1-2-4-7-6/h4-12,14-15H,13H2,1-3H3;4-10H,1-3H3,(H,19,20);1-4,8H,5H2/b9-7-;5-4-
• InChIKey: OBOMEZRJTNPDMR-NAWXTOBUSA-N
• XLogP: 6.82
• TPSA: 189.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 159946625) is (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OCc3ccccn3)n2)c1.OCc1ccccn1.

What is the InChIKey of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is OBOMEZRJTNPDMR-NAWXTOBUSA-N. The full InChI is InChI=1S/C21H22N4O3.C15H17N3O3.C6H7NO/c1-15(2)28-19-11-16(3)10-17(12-19)21-23-14-25(24-21)9-7-20(26)27-13-18-6-4-5-8-22-18;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20;8-5-6-3-1-2-4-7-6/h4-12,14-15H,13H2,1-3H3;4-10H,1-3H3,(H,19,20);1-4,8H,5H2/b9-7-;5-4-;.

What are the key properties of (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 774.88 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;pyridin-2-ylmethanol;pyridin-2-ylmethyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 159946625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).