3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole

C19H20ClN3OS — CID 52633740

IUPAC3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCOCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1
InChIInChI=1S/C19H20ClN3OS/c1-14-5-3-6-17(13-14)23-18(15-7-9-16(20)10-8-15)21-22-19(23)25-12-4-11-24-2/h3,5-10,13H,4,11-12H2,1-2H3
InChIKeyITXQMISZCBTWOA-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.02
Rot. Bonds7

About 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole

3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole (PubChem CID 52633740) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
PubChem CID52633740
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
SMILESCOCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1
InChIInChI=1S/C19H20ClN3OS/c1-14-5-3-6-17(13-14)23-18(15-7-9-16(20)10-8-15)21-22-19(23)25-12-4-11-24-2/h3,5-10,13H,4,11-12H2,1-2H3
InChIKeyITXQMISZCBTWOA-UHFFFAOYSA-N
XLogP5.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4580241
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560232
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126104943
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole (CID 52633740) is 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole is COCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole?
The InChIKey is ITXQMISZCBTWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-14-5-3-6-17(13-14)23-18(15-7-9-16(20)10-8-15)21-22-19(23)25-12-4-11-24-2/h3,5-10,13H,4,11-12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole?
3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole has a molecular weight of 373.91 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 52633740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).