3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine

C12H15IN4 — CID 114257945

IUPAC3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
SMILESCc1ccc(-n2cc(CCCN)nn2)cc1I
InChIInChI=1S/C12H15IN4/c1-9-4-5-11(7-12(9)13)17-8-10(15-16-17)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyJEPKVMPTWLRIRV-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.07
Rot. Bonds4

About 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine

3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine (PubChem CID 114257945) has the molecular formula C12H15IN4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
PubChem CID114257945
Molecular FormulaC12H15IN4
Molecular Weight342.18 g/mol
Exact Mass342.03
IUPAC Name3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine
SMILESCc1ccc(-n2cc(CCCN)nn2)cc1I
InChIInChI=1S/C12H15IN4/c1-9-4-5-11(7-12(9)13)17-8-10(15-16-17)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3
InChIKeyJEPKVMPTWLRIRV-UHFFFAOYSA-N
XLogP2.07
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-methyl-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-amine
CID 106220554
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
CID 113424666
3-(1-naphthalen-2-yltriazol-4-yl)propan-1-amine
CID 106220432
3-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 114159959
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 113374462
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469
2-[1-(4-ethyl-3-methylphenyl)triazol-4-yl]ethanamine
CID 114250514
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486
2-[1-(3,4-dimethylphenyl)triazol-4-yl]ethanol
CID 62399390
4-[1-(2,3-dihydro-1H-inden-5-yl)triazol-4-yl]butan-1-amine
CID 104538935
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
3-[1-(1-methylpyrazol-4-yl)triazol-4-yl]propan-1-amine
CID 106220596

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine (CID 114257945) is 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine is Cc1ccc(-n2cc(CCCN)nn2)cc1I.
What is the InChIKey of 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine?
The InChIKey is JEPKVMPTWLRIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4/c1-9-4-5-11(7-12(9)13)17-8-10(15-16-17)3-2-6-14/h4-5,7-8H,2-3,6,14H2,1H3.
What are the key properties of 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine?
3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine has a molecular weight of 342.18 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-iodo-4-methylphenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 114257945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).