3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine

C9H12N6S — CID 129131941

IUPAC3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCSNc1cccc(Nc2n[nH]c(N)n2)c1
InChIInChI=1S/C9H12N6S/c1-16-15-7-4-2-3-6(5-7)11-9-12-8(10)13-14-9/h2-5,15H,1H3,(H4,10,11,12,13,14)
InChIKeyMHFZKXFBUMBABT-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.82
Rot. Bonds4

About 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129131941) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129131941
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCSNc1cccc(Nc2n[nH]c(N)n2)c1
InChIInChI=1S/C9H12N6S/c1-16-15-7-4-2-3-6(5-7)11-9-12-8(10)13-14-9/h2-5,15H,1H3,(H4,10,11,12,13,14)
InChIKeyMHFZKXFBUMBABT-UHFFFAOYSA-N
XLogP1.82
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 129131941) is 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine is CSNc1cccc(Nc2n[nH]c(N)n2)c1.
What is the InChIKey of 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is MHFZKXFBUMBABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S/c1-16-15-7-4-2-3-6(5-7)11-9-12-8(10)13-14-9/h2-5,15H,1H3,(H4,10,11,12,13,14).
What are the key properties of 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 236.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(methylsulfanylamino)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129131941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).