N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide

C13H15ClN4O — CID 53015135

IUPACN-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1n[nH]c(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4O/c1-8(2)12(19)16-13-15-11(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyTVURTGRYSMCSPY-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.64
Rot. Bonds4

About N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide

N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide (PubChem CID 53015135) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
PubChem CID53015135
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1n[nH]c(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4O/c1-8(2)12(19)16-13-15-11(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyTVURTGRYSMCSPY-UHFFFAOYSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide (CID 53015135) is N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide is CC(C)C(=O)Nc1n[nH]c(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
The InChIKey is TVURTGRYSMCSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8(2)12(19)16-13-15-11(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide?
N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide has a molecular weight of 278.74 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 53015135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).