3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

C9H11N5S — CID 56772682

IUPAC3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(N)cc2)n1N
InChIInChI=1S/C9H11N5S/c1-6-12-13-9(14(6)11)15-8-4-2-7(10)3-5-8/h2-5H,10-11H2,1H3
InChIKeyIJZQMRLVZZLVFP-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.03
Rot. Bonds2

About 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 56772682) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID56772682
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc(N)cc2)n1N
InChIInChI=1S/C9H11N5S/c1-6-12-13-9(14(6)11)15-8-4-2-7(10)3-5-8/h2-5H,10-11H2,1H3
InChIKeyIJZQMRLVZZLVFP-UHFFFAOYSA-N
XLogP1.03
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 56772682) is 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is Cc1nnc(Sc2ccc(N)cc2)n1N.
What is the InChIKey of 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is IJZQMRLVZZLVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-6-12-13-9(14(6)11)15-8-4-2-7(10)3-5-8/h2-5H,10-11H2,1H3.
What are the key properties of 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 221.29 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).