2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol

C9H11N5S2 — CID 176894684

IUPAC2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol
SMILESCSc1nnc(-c2ccc(S)c(N)c2)n1N
InChIInChI=1S/C9H11N5S2/c1-16-9-13-12-8(14(9)11)5-2-3-7(15)6(10)4-5/h2-4,15H,10-11H2,1H3
InChIKeyZKRKSDCWVUHGSO-UHFFFAOYSA-N
MW253.36 g/mol
LogP1.25
Rot. Bonds2

About 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol

2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol (PubChem CID 176894684) has the molecular formula C9H11N5S2 and a molecular weight of 253.36 g/mol. Its IUPAC name is 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol.

Molecular Properties

Compound Name2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol
PubChem CID176894684
Molecular FormulaC9H11N5S2
Molecular Weight253.36 g/mol
Exact Mass253.05
IUPAC Name2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol
SMILESCSc1nnc(-c2ccc(S)c(N)c2)n1N
InChIInChI=1S/C9H11N5S2/c1-16-9-13-12-8(14(9)11)5-2-3-7(15)6(10)4-5/h2-4,15H,10-11H2,1H3
InChIKeyZKRKSDCWVUHGSO-UHFFFAOYSA-N
XLogP1.25
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-amine
CID 869419
2-amino-4-(4,5-diamino-1,2,4-triazol-3-yl)phenol
CID 136872415
2-amino-4-(4-fluoro-3-methylphenyl)benzenethiol
CID 89189696
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
3-[2-(4-methylphenyl)quinolin-4-yl]-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 2101107
2-[[4-amino-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29071062
2-[[4-amino-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79217739
3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 932028
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
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
5-(3-bromo-4-methylphenyl)-1,2,4-triazole-3,4-diamine
CID 81472362
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol?
The IUPAC name of 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol (CID 176894684) is 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol.
What is the SMILES notation for 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol?
The canonical SMILES for 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol is CSc1nnc(-c2ccc(S)c(N)c2)n1N.
What is the InChIKey of 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol?
The InChIKey is ZKRKSDCWVUHGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S2/c1-16-9-13-12-8(14(9)11)5-2-3-7(15)6(10)4-5/h2-4,15H,10-11H2,1H3.
What are the key properties of 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol?
2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol has a molecular weight of 253.36 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-amino-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenethiol is sourced from PubChem (CID 176894684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).