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

C10H12N4O2S — CID 176937528

IUPAC4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline
SMILESCCc1ncn(S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C10H12N4O2S/c1-2-10-12-7-14(13-10)17(15,16)9-5-3-8(11)4-6-9/h3-7H,2,11H2,1H3
InChIKeyLKWCUQKQBOLQPQ-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.66
Rot. Bonds3

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

4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline (PubChem CID 176937528) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline
PubChem CID176937528
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline
SMILESCCc1ncn(S(=O)(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C10H12N4O2S/c1-2-10-12-7-14(13-10)17(15,16)9-5-3-8(11)4-6-9/h3-7H,2,11H2,1H3
InChIKeyLKWCUQKQBOLQPQ-UHFFFAOYSA-N
XLogP0.66
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.66
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-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
The IUPAC name of 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline (CID 176937528) is 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline.
What is the SMILES notation for 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
The canonical SMILES for 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline is CCc1ncn(S(=O)(=O)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
The InChIKey is LKWCUQKQBOLQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-2-10-12-7-14(13-10)17(15,16)9-5-3-8(11)4-6-9/h3-7H,2,11H2,1H3.
What are the key properties of 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline?
4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline has a molecular weight of 252.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline is sourced from PubChem (CID 176937528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).