[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate

C18H16N4O4 — CID 169403763

IUPAC[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C18H16N4O4/c1-10-4-3-5-12(8-10)18(24)26-13-7-6-11(9-14(13)25-2)15-16(17(19)23)21-22-20-15/h3-9H,1-2H3,(H2,19,23)(H,20,21,22)
InChIKeyFXXBWTQGHVOPLT-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.11
Rot. Bonds5

About [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate

[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 169403763) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate
PubChem CID169403763
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C18H16N4O4/c1-10-4-3-5-12(8-10)18(24)26-13-7-6-11(9-14(13)25-2)15-16(17(19)23)21-22-20-15/h3-9H,1-2H3,(H2,19,23)(H,20,21,22)
InChIKeyFXXBWTQGHVOPLT-UHFFFAOYSA-N
XLogP2.11
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 4-methylbenzoate
CID 169403764
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123
5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169403048
[4-(5-carbamoyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenyl] benzoate
CID 169404065
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
CID 169404005
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169404272
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
5-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403022
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402338

Frequently Asked Questions

What is the IUPAC name of [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate (CID 169403763) is [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate is COc1cc(-c2n[nH]nc2C(N)=O)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate?
The InChIKey is FXXBWTQGHVOPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-10-4-3-5-12(8-10)18(24)26-13-7-6-11(9-14(13)25-2)15-16(17(19)23)21-22-20-15/h3-9H,1-2H3,(H2,19,23)(H,20,21,22).
What are the key properties of [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate?
[4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 352.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 169403763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).