(furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate

C15H12N4O4 — CID 2797815

IUPAC(furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)ONC(=O)c1ccco1
InChIInChI=1S/C15H12N4O4/c1-10-13(17-19(16-10)11-6-3-2-4-7-11)15(21)23-18-14(20)12-8-5-9-22-12/h2-9H,1H3,(H,18,20)
InChIKeyCSILQTKYTJTNJA-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.67
Rot. Bonds3

About (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate

(furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate (PubChem CID 2797815) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name(furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate
PubChem CID2797815
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name(furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)nc1C(=O)ONC(=O)c1ccco1
InChIInChI=1S/C15H12N4O4/c1-10-13(17-19(16-10)11-6-3-2-4-7-11)15(21)23-18-14(20)12-8-5-9-22-12/h2-9H,1H3,(H,18,20)
InChIKeyCSILQTKYTJTNJA-UHFFFAOYSA-N
XLogP1.67
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 31638385
(furan-2-carbonylamino) 2,2,2-trifluoroacetate
CID 141040971
N-[4-(carbamoylamino)phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 33151610
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 26892301
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 26892299
(4-acetylphenyl) 5-methyl-2-phenyltriazole-4-carboxylate
CID 8764080
5-methyl-2-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 174597828
2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 54858922
N'-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-5-methyl-2-phenyltriazole-4-carbohydrazide
CID 46652364
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764247

Frequently Asked Questions

What is the IUPAC name of (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate?
The IUPAC name of (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate (CID 2797815) is (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate.
What is the SMILES notation for (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate?
The canonical SMILES for (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate is Cc1nn(-c2ccccc2)nc1C(=O)ONC(=O)c1ccco1.
What is the InChIKey of (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate?
The InChIKey is CSILQTKYTJTNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-10-13(17-19(16-10)11-6-3-2-4-7-11)15(21)23-18-14(20)12-8-5-9-22-12/h2-9H,1H3,(H,18,20).
What are the key properties of (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate?
(furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (furan-2-carbonylamino) 5-methyl-2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 2797815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).