1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine

C12H15IN4 — CID 114160881

IUPAC1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cccc(I)c2)nn1
InChIInChI=1S/C12H15IN4/c1-2-4-11(14)12-8-17(16-15-12)10-6-3-5-9(13)7-10/h3,5-8,11H,2,4,14H2,1H3
InChIKeyVCMACEKARVKAGR-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.67
Rot. Bonds4

About 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine

1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine (PubChem CID 114160881) has the molecular formula C12H15IN4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
PubChem CID114160881
Molecular FormulaC12H15IN4
Molecular Weight342.18 g/mol
Exact Mass342.03
IUPAC Name1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cccc(I)c2)nn1
InChIInChI=1S/C12H15IN4/c1-2-4-11(14)12-8-17(16-15-12)10-6-3-5-9(13)7-10/h3,5-8,11H,2,4,14H2,1H3
InChIKeyVCMACEKARVKAGR-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

1-[1-(2-iodophenyl)triazol-4-yl]butan-1-amine
CID 106226848
1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]butan-1-amine
CID 106226655
1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
CID 106226787
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(3-butan-2-yloxyphenyl)triazol-4-yl]propan-1-amine
CID 106227126
1-(1-quinolin-5-yltriazol-4-yl)butan-1-amine
CID 106226684
1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226670
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine (CID 114160881) is 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2cccc(I)c2)nn1.
What is the InChIKey of 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is VCMACEKARVKAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4/c1-2-4-11(14)12-8-17(16-15-12)10-6-3-5-9(13)7-10/h3,5-8,11H,2,4,14H2,1H3.
What are the key properties of 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine?
1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 342.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 114160881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).