methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate

C11H9ClN4O3 — CID 2314714

IUPACmethyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H9ClN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyGYUHSNYCJOUHNH-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.50
Rot. Bonds3

About methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate

methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 2314714) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID2314714
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Namemethyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H9ClN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17)
InChIKeyGYUHSNYCJOUHNH-UHFFFAOYSA-N
XLogP1.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (CID 2314714) is methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is GYUHSNYCJOUHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-19-10(18)8-13-11(16-15-8)14-9(17)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14,15,16,17).
What are the key properties of methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate?
methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 280.67 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 2314714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).