4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine

C10H13N5S — CID 106748818

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine
SMILESCc1nnc(Sc2ccc(N)c(N)c2)n1C
InChIInChI=1S/C10H13N5S/c1-6-13-14-10(15(6)2)16-7-3-4-8(11)9(12)5-7/h3-5H,11-12H2,1-2H3
InChIKeyNMCRNUFCFNUKHZ-UHFFFAOYSA-N
MW235.32 g/mol
LogP1.44
Rot. Bonds2

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine (PubChem CID 106748818) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine
PubChem CID106748818
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine
SMILESCc1nnc(Sc2ccc(N)c(N)c2)n1C
InChIInChI=1S/C10H13N5S/c1-6-13-14-10(15(6)2)16-7-3-4-8(11)9(12)5-7/h3-5H,11-12H2,1-2H3
InChIKeyNMCRNUFCFNUKHZ-UHFFFAOYSA-N
XLogP1.44
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.44
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 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine (CID 106748818) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine is Cc1nnc(Sc2ccc(N)c(N)c2)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine?
The InChIKey is NMCRNUFCFNUKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S/c1-6-13-14-10(15(6)2)16-7-3-4-8(11)9(12)5-7/h3-5H,11-12H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine has a molecular weight of 235.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-diamine is sourced from PubChem (CID 106748818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).