1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide

C13H16N4O — CID 42692625

IUPAC1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2cnc(C(=O)NC(C)C)n2)cc1
InChIInChI=1S/C13H16N4O/c1-9(2)15-13(18)12-14-8-17(16-12)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,15,18)
InChIKeyDCVCNJWFPHWPDQ-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.71
Rot. Bonds3

About 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide

1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 42692625) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID42692625
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2cnc(C(=O)NC(C)C)n2)cc1
InChIInChI=1S/C13H16N4O/c1-9(2)15-13(18)12-14-8-17(16-12)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,15,18)
InChIKeyDCVCNJWFPHWPDQ-UHFFFAOYSA-N
XLogP1.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 42692625) is 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide is Cc1ccc(-n2cnc(C(=O)NC(C)C)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is DCVCNJWFPHWPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(2)15-13(18)12-14-8-17(16-12)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,15,18).
What are the key properties of 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).