2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

C14H21N5OS — CID 106209265

IUPAC2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C14H21N5OS/c1-18(8-12-5-7-21-11-12)14(20)10-19-9-13(16-17-19)4-2-3-6-15/h5,7,9,11H,2-4,6,8,10,15H2,1H3
InChIKeyZAKCYKBJLRLTLB-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.28
Rot. Bonds8

About 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 106209265) 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-methyl-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
PubChem CID106209265
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
SMILESCN(Cc1ccsc1)C(=O)Cn1cc(CCCCN)nn1
InChIInChI=1S/C14H21N5OS/c1-18(8-12-5-7-21-11-12)14(20)10-19-9-13(16-17-19)4-2-3-6-15/h5,7,9,11H,2-4,6,8,10,15H2,1H3
InChIKeyZAKCYKBJLRLTLB-UHFFFAOYSA-N
XLogP1.28
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
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-(2-hydroxyethyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55067141
4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]butan-1-amine
CID 113424691
2-[4-(3-aminopropyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 106221459
2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 115459306
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 62054458
2-[4-(aminomethyl)triazol-1-yl]-N-[(3-bromophenyl)methyl]-N-methylacetamide
CID 115459471
2-[4-[methyl(thiophen-3-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289790
2-[4-(3-aminopropyl)triazol-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 106220974
2-[4-(3-aminopropyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 106221307
2-[1-(2-thiophen-3-ylethyl)triazol-4-yl]ethanamine
CID 116641787
N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 66216252
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide (CID 106209265) is 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide is CN(Cc1ccsc1)C(=O)Cn1cc(CCCCN)nn1.
What is the InChIKey of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is ZAKCYKBJLRLTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-18(8-12-5-7-21-11-12)14(20)10-19-9-13(16-17-19)4-2-3-6-15/h5,7,9,11H,2-4,6,8,10,15H2,1H3.
What are the key properties of 2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide?
2-[4-(4-aminobutyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 307.42 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 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-methyl-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 106209265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).