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

C9H10N4S — CID 56828517

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C9H10N4S/c1-6-11-9(13-12-6)14-8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeyXIQARZNDYIXQRI-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.85
Rot. Bonds2

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

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 56828517) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID56828517
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2)n[nH]1
InChIInChI=1S/C9H10N4S/c1-6-11-9(13-12-6)14-8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,11,12,13)
InChIKeyXIQARZNDYIXQRI-UHFFFAOYSA-N
XLogP1.85
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 56828517) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is Cc1nc(Sc2ccc(N)cc2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is XIQARZNDYIXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-11-9(13-12-6)14-8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,11,12,13).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 206.27 g/mol, XLogP of 1.85, 2 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)sulfanyl]aniline is sourced from PubChem (CID 56828517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).