4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine

C13H16N6OS — CID 104539212

IUPAC4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2nc(-c3cccs3)no2)nn1
InChIInChI=1S/C13H16N6OS/c14-6-2-1-4-10-8-19(18-16-10)9-12-15-13(17-20-12)11-5-3-7-21-11/h3,5,7-8H,1-2,4,6,9,14H2
InChIKeyOTVQKSWLWHSYEN-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.72
Rot. Bonds7

About 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine

4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539212) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539212
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2nc(-c3cccs3)no2)nn1
InChIInChI=1S/C13H16N6OS/c14-6-2-1-4-10-8-19(18-16-10)9-12-15-13(17-20-12)11-5-3-7-21-11/h3,5,7-8H,1-2,4,6,9,14H2
InChIKeyOTVQKSWLWHSYEN-UHFFFAOYSA-N
XLogP1.72
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461289
[1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]triazol-4-yl]methanamine
CID 62056013
3-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 106220931
2-[1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanol
CID 55067381
[3-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752607
5-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 17467879
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 62401201
3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921120
[1-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458341
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanal
CID 130369057
1-phenyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 60837559

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine (CID 104539212) is 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine is NCCCCc1cn(Cc2nc(-c3cccs3)no2)nn1.
What is the InChIKey of 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is OTVQKSWLWHSYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c14-6-2-1-4-10-8-19(18-16-10)9-12-15-13(17-20-12)11-5-3-7-21-11/h3,5,7-8H,1-2,4,6,9,14H2.
What are the key properties of 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 304.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).