1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide

C12H14N4O — CID 42692490

IUPAC1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)NC(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O/c1-9(2)14-12(17)11-13-8-16(15-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)
InChIKeyVLNOXKHUGUAXGH-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.41
Rot. Bonds3

About 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide

1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 42692490) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID42692490
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)NC(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C12H14N4O/c1-9(2)14-12(17)11-13-8-16(15-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)
InChIKeyVLNOXKHUGUAXGH-UHFFFAOYSA-N
XLogP1.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 42692490) is 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)NC(=O)c1ncn(-c2ccccc2)n1.
What is the InChIKey of 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is VLNOXKHUGUAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9(2)14-12(17)11-13-8-16(15-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17).
What are the key properties of 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).