5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one

C14H13ClN4O — CID 10850938

IUPAC5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccc(Cl)cc2)n(-n2cccc2)c1=O
InChIInChI=1S/C14H13ClN4O/c1-17-14(20)19(18-8-2-3-9-18)13(16-17)10-11-4-6-12(15)7-5-11/h2-9H,10H2,1H3
InChIKeyJMSKKDAQFWYDHT-UHFFFAOYSA-N
MW288.74 g/mol
LogP1.94
Rot. Bonds3

About 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one

5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one (PubChem CID 10850938) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one
PubChem CID10850938
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccc(Cl)cc2)n(-n2cccc2)c1=O
InChIInChI=1S/C14H13ClN4O/c1-17-14(20)19(18-8-2-3-9-18)13(16-17)10-11-4-6-12(15)7-5-11/h2-9H,10H2,1H3
InChIKeyJMSKKDAQFWYDHT-UHFFFAOYSA-N
XLogP1.94
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82481043
2-[(4-chlorophenyl)methyl]-1-methylimidazole
CID 143713939
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 18577136
5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole
CID 15917217
3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
CID 115093132
2-[(4-chlorophenyl)methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 134087386
5-[(4-chlorophenyl)methyl]-1,3,4-trimethylpyrano[3,2-d]pyrazol-6-one
CID 134086954
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 18577168
2-[[5-[(4-chlorophenyl)methyl]-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18577166
[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592957
4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
CID 52937119
3-[(4-chlorophenyl)methyl]-1-methylpyrimidine-2,4-dione
CID 60697647

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one (CID 10850938) is 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one is Cn1nc(Cc2ccc(Cl)cc2)n(-n2cccc2)c1=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one?
The InChIKey is JMSKKDAQFWYDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-17-14(20)19(18-8-2-3-9-18)13(16-17)10-11-4-6-12(15)7-5-11/h2-9H,10H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one?
5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one has a molecular weight of 288.74 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 10850938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).