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

C12H13ClN4S — CID 663129

IUPAC3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C12H13ClN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-4-3-5-10(13)6-9/h3-6H,1,7,14H2,2H3
InChIKeyCTBBLSPWOPMOTA-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.98
Rot. Bonds4

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

3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 663129) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID663129
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESC=C(C)CSc1nnc(-c2cccc(Cl)c2)n1N
InChIInChI=1S/C12H13ClN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-4-3-5-10(13)6-9/h3-6H,1,7,14H2,2H3
InChIKeyCTBBLSPWOPMOTA-UHFFFAOYSA-N
XLogP2.98
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2590699
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 932028
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2590734
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2575960
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575973
3,5-bis(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 15499603
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 141333821
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 4819949
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine (CID 663129) is 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is C=C(C)CSc1nnc(-c2cccc(Cl)c2)n1N.
What is the InChIKey of 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is CTBBLSPWOPMOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-4-3-5-10(13)6-9/h3-6H,1,7,14H2,2H3.
What are the key properties of 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine?
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 280.78 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 663129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).