2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline

C12H10N4S — CID 14031871

IUPAC2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccccc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H10N4S/c13-9-5-2-1-4-8(9)11-14-12(16-15-11)10-6-3-7-17-10/h1-7H,13H2,(H,14,15,16)
InChIKeyHGOMYFGKDFUZQQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds2

About 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline

2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 14031871) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID14031871
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccccc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H10N4S/c13-9-5-2-1-4-8(9)11-14-12(16-15-11)10-6-3-7-17-10/h1-7H,13H2,(H,14,15,16)
InChIKeyHGOMYFGKDFUZQQ-UHFFFAOYSA-N
XLogP2.78
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
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 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (CID 14031871) is 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is Nc1ccccc1-c1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is HGOMYFGKDFUZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c13-9-5-2-1-4-8(9)11-14-12(16-15-11)10-6-3-7-17-10/h1-7H,13H2,(H,14,15,16).
What are the key properties of 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 242.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 14031871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).