2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one

C16H18ClN5OS — CID 170923521

IUPAC2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(-c3nnc(SCCCCl)n3C)cc2)[nH]1
InChIInChI=1S/C16H18ClN5OS/c1-11-10-14(23)22(20-11)13-6-4-12(5-7-13)15-18-19-16(21(15)2)24-9-3-8-17/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyCIOCDXUTNXUYHE-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.99
Rot. Bonds6

About 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one

2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 170923521) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one
PubChem CID170923521
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(-c3nnc(SCCCCl)n3C)cc2)[nH]1
InChIInChI=1S/C16H18ClN5OS/c1-11-10-14(23)22(20-11)13-6-4-12(5-7-13)15-18-19-16(21(15)2)24-9-3-8-17/h4-7,10,20H,3,8-9H2,1-2H3
InChIKeyCIOCDXUTNXUYHE-UHFFFAOYSA-N
XLogP2.99
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 121304625
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91755736
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
CID 121304692
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746
1-(4-fluorophenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2083205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one (CID 170923521) is 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(-c2ccc(-c3nnc(SCCCCl)n3C)cc2)[nH]1.
What is the InChIKey of 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is CIOCDXUTNXUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c1-11-10-14(23)22(20-11)13-6-4-12(5-7-13)15-18-19-16(21(15)2)24-9-3-8-17/h4-7,10,20H,3,8-9H2,1-2H3.
What are the key properties of 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one?
2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 363.87 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 170923521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).