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

C12H13ClN4O — CID 53015131

IUPACN-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide
SMILESCCC(=O)Nc1n[nH]c(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4O/c1-2-11(18)15-12-14-10(16-17-12)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyLBLPGSYXCXPDSK-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.40
Rot. Bonds4

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

N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 53015131) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID53015131
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide
SMILESCCC(=O)Nc1n[nH]c(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4O/c1-2-11(18)15-12-14-10(16-17-12)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyLBLPGSYXCXPDSK-UHFFFAOYSA-N
XLogP2.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.40
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]propanamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide (CID 53015131) is N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide is CCC(=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]propanamide?
The InChIKey is LBLPGSYXCXPDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-11(18)15-12-14-10(16-17-12)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide?
N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 264.72 g/mol, XLogP of 2.40, 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]propanamide is sourced from PubChem (CID 53015131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).