2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C13H21N5O — CID 115458989

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESNCc1cn(CC(=O)NCCC2=CCCCC2)nn1
InChIInChI=1S/C13H21N5O/c14-8-12-9-18(17-16-12)10-13(19)15-7-6-11-4-2-1-3-5-11/h4,9H,1-3,5-8,10,14H2,(H,15,19)
InChIKeyMTUMHFVJLLTAEP-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.74
Rot. Bonds6

About 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 115458989) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID115458989
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESNCc1cn(CC(=O)NCCC2=CCCCC2)nn1
InChIInChI=1S/C13H21N5O/c14-8-12-9-18(17-16-12)10-13(19)15-7-6-11-4-2-1-3-5-11/h4,9H,1-3,5-8,10,14H2,(H,15,19)
InChIKeyMTUMHFVJLLTAEP-UHFFFAOYSA-N
XLogP0.74
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclopenten-1-yl)ethyl]acetamide
CID 114154047
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 115459572
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(4-methylcyclohexyl)ethyl]acetamide
CID 115459933
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 75526882
2-[5-(4-chlorophenyl)tetrazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 46262678
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4R)-2,5-dioxo-4-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidin-1-yl]acetamide
CID 129326259
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-cyclopropylacetamide
CID 115458990
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
2-[4-(aminomethyl)triazol-1-yl]-N-(3-methylbut-2-enyl)acetamide
CID 106186838
2-[4-(aminomethyl)triazol-1-yl]-N-cyclooctylacetamide
CID 115458881

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 115458989) is 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is NCc1cn(CC(=O)NCCC2=CCCCC2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is MTUMHFVJLLTAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c14-8-12-9-18(17-16-12)10-13(19)15-7-6-11-4-2-1-3-5-11/h4,9H,1-3,5-8,10,14H2,(H,15,19).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 263.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 115458989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).