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

C8H7IN4 — CID 66094610

IUPAC3-iodo-4-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccc(-n2cncn2)c(I)c1
InChIInChI=1S/C8H7IN4/c9-7-3-6(10)1-2-8(7)13-5-11-4-12-13/h1-5H,10H2
InChIKeyZTOPKTBVYKUWGW-UHFFFAOYSA-N
MW286.08 g/mol
LogP1.45
Rot. Bonds1

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

3-iodo-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 66094610) has the molecular formula C8H7IN4 and a molecular weight of 286.08 g/mol. Its IUPAC name is 3-iodo-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-iodo-4-(1,2,4-triazol-1-yl)aniline
PubChem CID66094610
Molecular FormulaC8H7IN4
Molecular Weight286.08 g/mol
Exact Mass285.97
IUPAC Name3-iodo-4-(1,2,4-triazol-1-yl)aniline
SMILESNc1ccc(-n2cncn2)c(I)c1
InChIInChI=1S/C8H7IN4/c9-7-3-6(10)1-2-8(7)13-5-11-4-12-13/h1-5H,10H2
InChIKeyZTOPKTBVYKUWGW-UHFFFAOYSA-N
XLogP1.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 51.45
H-Bond Donors ≤ 51
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

3-iodo-4-(4-iodopyrazol-1-yl)aniline
CID 66092961
4-methoxy-3-(1,2,4-triazol-1-yl)aniline
CID 82512225
1-(4-amino-2-iodophenyl)-1,2,4-triazole-3-carbonitrile
CID 66092750
5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 63674093
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
CID 63086876
2-bromo-6-(1,2,4-triazol-1-yl)aniline
CID 84701038
4-amino-3-(1,2,4-triazol-1-yl)benzamide
CID 63356286
2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 114862348
4-(1,2,4-triazol-1-yl)quinolin-2-amine
CID 170518666
5-(1,2,4-triazol-1-yl)quinolin-8-amine
CID 43449577
4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyaniline
CID 58917217

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-iodo-4-(1,2,4-triazol-1-yl)aniline (CID 66094610) is 3-iodo-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-iodo-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-iodo-4-(1,2,4-triazol-1-yl)aniline is Nc1ccc(-n2cncn2)c(I)c1.
What is the InChIKey of 3-iodo-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is ZTOPKTBVYKUWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4/c9-7-3-6(10)1-2-8(7)13-5-11-4-12-13/h1-5H,10H2.
What are the key properties of 3-iodo-4-(1,2,4-triazol-1-yl)aniline?
3-iodo-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 286.08 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 66094610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).