4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline

C9H10N4O2S — CID 176937859

IUPAC4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline
SMILESCc1ncn(S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C9H10N4O2S/c1-7-11-6-13(12-7)16(14,15)9-4-2-8(10)3-5-9/h2-6H,10H2,1H3
InChIKeyXNEDAJOWKDPTMF-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.41
Rot. Bonds2

About 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline

4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline (PubChem CID 176937859) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline
PubChem CID176937859
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline
SMILESCc1ncn(S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C9H10N4O2S/c1-7-11-6-13(12-7)16(14,15)9-4-2-8(10)3-5-9/h2-6H,10H2,1H3
InChIKeyXNEDAJOWKDPTMF-UHFFFAOYSA-N
XLogP0.41
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
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-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
The IUPAC name of 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline (CID 176937859) is 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline.
What is the SMILES notation for 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
The canonical SMILES for 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline is Cc1ncn(S(=O)(=O)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
The InChIKey is XNEDAJOWKDPTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-7-11-6-13(12-7)16(14,15)9-4-2-8(10)3-5-9/h2-6H,10H2,1H3.
What are the key properties of 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline has a molecular weight of 238.27 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,2,4-triazol-1-yl)sulfonyl]aniline is sourced from PubChem (CID 176937859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).