4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine

C12H18N4S — CID 113424691

IUPAC4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C12H18N4S/c13-6-2-1-3-12-9-16(15-14-12)7-4-11-5-8-17-10-11/h5,8-10H,1-4,6-7,13H2
InChIKeyZOJFLVQLYYRYOL-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.86
Rot. Bonds7

About 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine

4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine (PubChem CID 113424691) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine
PubChem CID113424691
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CCc2ccsc2)nn1
InChIInChI=1S/C12H18N4S/c13-6-2-1-3-12-9-16(15-14-12)7-4-11-5-8-17-10-11/h5,8-10H,1-4,6-7,13H2
InChIKeyZOJFLVQLYYRYOL-UHFFFAOYSA-N
XLogP1.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-thiophen-3-ylethyl)triazol-4-yl]ethanamine
CID 116641787
2-methyl-N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]propan-2-amine
CID 66192264
2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 106209265
3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
3-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106220877
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-[1-(2-cyclopropylethyl)triazol-4-yl]butan-1-amine
CID 104539266
3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106221490
4-[1-(2-ethylsulfonylethyl)triazol-4-yl]butan-1-amine
CID 113424701
2-[1-(2-fluoroethyl)triazol-4-yl]ethanamine
CID 116642361

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine (CID 113424691) is 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(CCc2ccsc2)nn1.
What is the InChIKey of 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine?
The InChIKey is ZOJFLVQLYYRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c13-6-2-1-3-12-9-16(15-14-12)7-4-11-5-8-17-10-11/h5,8-10H,1-4,6-7,13H2.
What are the key properties of 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine?
4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 113424691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).