1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide

C19H19BrN4O3 — CID 127042316

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br
InChIInChI=1S/C19H19BrN4O3/c1-27-18-7-4-14(10-16(18)20)11-24-12-17(22-23-24)19(26)21-9-8-13-2-5-15(25)6-3-13/h2-7,10,12,25H,8-9,11H2,1H3,(H,21,26)
InChIKeyXUAGBVLGSOMTNI-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.78
Rot. Bonds7

About 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide

1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 127042316) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID127042316
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br
InChIInChI=1S/C19H19BrN4O3/c1-27-18-7-4-14(10-16(18)20)11-24-12-17(22-23-24)19(26)21-9-8-13-2-5-15(25)6-3-13/h2-7,10,12,25H,8-9,11H2,1H3,(H,21,26)
InChIKeyXUAGBVLGSOMTNI-UHFFFAOYSA-N
XLogP2.78
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide (CID 127042316) is 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide is COc1ccc(Cn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is XUAGBVLGSOMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-27-18-7-4-14(10-16(18)20)11-24-12-17(22-23-24)19(26)21-9-8-13-2-5-15(25)6-3-13/h2-7,10,12,25H,8-9,11H2,1H3,(H,21,26).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide?
1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 127042316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).