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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Related Compounds

Etoperidone
CID 40589
2-(Cyclopropylmethyl)-4-(2-fluorophenyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3433313
4-(3-Chlorophenyl)-2-(cyclopropylmethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
CID 3581960
2-(cyclopropylmethyl)-5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682669
2,5-dimethyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3682673
ethyl 2-[4-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4602133
Chloro Fluoro Triazolin-3-one
CID 9882096
2-[4-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3620264
2-(cyclopropylmethyl)-4-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3254621
2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetonitrile
CID 1473443
4-(4-chlorophenyl)-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1487988
1-(4-Chlorophenyl)-4-(dimethylamino)-1,5-dihydro-2H-imidazol-2-one
CID 11701454

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).