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

C12H9IN4S — CID 63111672

IUPAC4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(I)cc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H9IN4S/c13-7-3-4-9(14)8(6-7)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,14H2,(H,15,16,17)
InChIKeyDRPGLQMYBTUFFO-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.39
Rot. Bonds2

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

4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 63111672) has the molecular formula C12H9IN4S and a molecular weight of 368.20 g/mol. Its IUPAC name is 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID63111672
Molecular FormulaC12H9IN4S
Molecular Weight368.20 g/mol
Exact Mass367.96
IUPAC Name4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(I)cc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H9IN4S/c13-7-3-4-9(14)8(6-7)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,14H2,(H,15,16,17)
InChIKeyDRPGLQMYBTUFFO-UHFFFAOYSA-N
XLogP3.39
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 55111103
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CID 55111243
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CID 55111288

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline (CID 63111672) is 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is Nc1ccc(I)cc1-c1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is DRPGLQMYBTUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4S/c13-7-3-4-9(14)8(6-7)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,14H2,(H,15,16,17).
What are the key properties of 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline?
4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 368.20 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63111672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).