4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one

C13H14ClN3O — CID 3671700

IUPAC4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O/c1-9-15-16(8-10-2-3-10)13(18)17(9)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8H2,1H3
InChIKeyVBLLLRJHBQSYDI-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.41
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one

4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3671700) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3671700
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O/c1-9-15-16(8-10-2-3-10)13(18)17(9)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8H2,1H3
InChIKeyVBLLLRJHBQSYDI-UHFFFAOYSA-N
XLogP2.41
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one (CID 3671700) is 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is VBLLLRJHBQSYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-15-16(8-10-2-3-10)13(18)17(9)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 263.73 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3671700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).