3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine

C13H17ClN4S — CID 19194729

IUPAC3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
SMILESCCCCCSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H17ClN4S/c1-2-3-4-9-19-13-17-16-12(18(13)15)10-5-7-11(14)8-6-10/h5-8H,2-4,9,15H2,1H3
InChIKeyUZIXUVQUXFPKPQ-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.59
Rot. Bonds6

About 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine

3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine (PubChem CID 19194729) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
PubChem CID19194729
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
SMILESCCCCCSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C13H17ClN4S/c1-2-3-4-9-19-13-17-16-12(18(13)15)10-5-7-11(14)8-6-10/h5-8H,2-4,9,15H2,1H3
InChIKeyUZIXUVQUXFPKPQ-UHFFFAOYSA-N
XLogP3.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
3-pentylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194699
3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194701
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-amine
CID 27907937
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2340532
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408356

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine (CID 19194729) is 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine is CCCCCSc1nnc(-c2ccc(Cl)cc2)n1N.
What is the InChIKey of 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine?
The InChIKey is UZIXUVQUXFPKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-2-3-4-9-19-13-17-16-12(18(13)15)10-5-7-11(14)8-6-10/h5-8H,2-4,9,15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine?
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine has a molecular weight of 296.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 19194729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).