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

C10H12N4S — CID 56828521

IUPAC3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2C)n[nH]1
InChIInChI=1S/C10H12N4S/c1-6-5-8(11)3-4-9(6)15-10-12-7(2)13-14-10/h3-5H,11H2,1-2H3,(H,12,13,14)
InChIKeyHGVXWQIWXQULGF-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.15
Rot. Bonds2

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

3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 56828521) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID56828521
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCc1nc(Sc2ccc(N)cc2C)n[nH]1
InChIInChI=1S/C10H12N4S/c1-6-5-8(11)3-4-9(6)15-10-12-7(2)13-14-10/h3-5H,11H2,1-2H3,(H,12,13,14)
InChIKeyHGVXWQIWXQULGF-UHFFFAOYSA-N
XLogP2.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 55183179
2-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)phenylamine
CID 56772731
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)phenylamine
CID 56772732
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)aniline
CID 56772734
[2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-5-(trifluoromethyl)phenyl]amine
CID 56828515
4-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 61345284
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)aniline
CID 61345470
5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 61345679
3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 61345884
3,5-difluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 61346081
1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 61347261
1-[2-fluoro-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 61347453

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 56828521) is 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is Cc1nc(Sc2ccc(N)cc2C)n[nH]1.
What is the InChIKey of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is HGVXWQIWXQULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-6-5-8(11)3-4-9(6)15-10-12-7(2)13-14-10/h3-5H,11H2,1-2H3,(H,12,13,14).
What are the key properties of 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline?
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 220.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 56828521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).