2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

C14H21N5OS — CID 106209205

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESNCCCCc1cn(CC(=O)NCCc2cccs2)nn1
InChIInChI=1S/C14H21N5OS/c15-7-2-1-4-12-10-19(18-17-12)11-14(20)16-8-6-13-5-3-9-21-13/h3,5,9-10H,1-2,4,6-8,11,15H2,(H,16,20)
InChIKeyBGNIKBCGCTWTIO-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.98
Rot. Bonds9

About 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 106209205) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID106209205
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESNCCCCc1cn(CC(=O)NCCc2cccs2)nn1
InChIInChI=1S/C14H21N5OS/c15-7-2-1-4-12-10-19(18-17-12)11-14(20)16-8-6-13-5-3-9-21-13/h3,5,9-10H,1-2,4,6-8,11,15H2,(H,16,20)
InChIKeyBGNIKBCGCTWTIO-UHFFFAOYSA-N
XLogP0.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 115458883
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
CID 106209418
N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]benzamide
CID 106221027
2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide
CID 126490815
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
2-[4-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457665

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 106209205) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is NCCCCc1cn(CC(=O)NCCc2cccs2)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is BGNIKBCGCTWTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c15-7-2-1-4-12-10-19(18-17-12)11-14(20)16-8-6-13-5-3-9-21-13/h3,5,9-10H,1-2,4,6-8,11,15H2,(H,16,20).
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 307.42 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 106209205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).