4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline

C10H12N4S — CID 28915610

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C10H12N4S/c1-7-12-10(14-13-7)15-6-8-2-4-9(11)5-3-8/h2-5H,6,11H2,1H3,(H,12,13,14)
InChIKeyGQBHVTKSJYHVFW-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.99
Rot. Bonds3

About 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (PubChem CID 28915610) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
PubChem CID28915610
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCc1nc(SCc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C10H12N4S/c1-7-12-10(14-13-7)15-6-8-2-4-9(11)5-3-8/h2-5H,6,11H2,1H3,(H,12,13,14)
InChIKeyGQBHVTKSJYHVFW-UHFFFAOYSA-N
XLogP1.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (CID 28915610) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is Cc1nc(SCc2ccc(N)cc2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The InChIKey is GQBHVTKSJYHVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-7-12-10(14-13-7)15-6-8-2-4-9(11)5-3-8/h2-5H,6,11H2,1H3,(H,12,13,14).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline has a molecular weight of 220.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 28915610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).