1-ethyl-N-hexylbenzotriazole-5-carboxamide

C15H22N4O — CID 51339254

IUPAC1-ethyl-N-hexylbenzotriazole-5-carboxamide
SMILESCCCCCCNC(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C15H22N4O/c1-3-5-6-7-10-16-15(20)12-8-9-14-13(11-12)17-18-19(14)4-2/h8-9,11H,3-7,10H2,1-2H3,(H,16,20)
InChIKeyJRMLVSJCPRYWCY-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.76
Rot. Bonds7

About 1-ethyl-N-hexylbenzotriazole-5-carboxamide

1-ethyl-N-hexylbenzotriazole-5-carboxamide (PubChem CID 51339254) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-ethyl-N-hexylbenzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-hexylbenzotriazole-5-carboxamide
PubChem CID51339254
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-ethyl-N-hexylbenzotriazole-5-carboxamide
SMILESCCCCCCNC(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C15H22N4O/c1-3-5-6-7-10-16-15(20)12-8-9-14-13(11-12)17-18-19(14)4-2/h8-9,11H,3-7,10H2,1-2H3,(H,16,20)
InChIKeyJRMLVSJCPRYWCY-UHFFFAOYSA-N
XLogP2.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-[4-(N-methylanilino)butyl]benzotriazole-5-carboxamide
CID 60566120
1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide
CID 51297094
1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide
CID 60552393
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 26775714
1-ethyl-N-(3-ethyl-2-hydroxypentyl)benzotriazole-5-carboxamide
CID 111115972
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 39982088

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-hexylbenzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-hexylbenzotriazole-5-carboxamide (CID 51339254) is 1-ethyl-N-hexylbenzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-hexylbenzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-hexylbenzotriazole-5-carboxamide is CCCCCCNC(=O)c1ccc2c(c1)nnn2CC.
What is the InChIKey of 1-ethyl-N-hexylbenzotriazole-5-carboxamide?
The InChIKey is JRMLVSJCPRYWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-5-6-7-10-16-15(20)12-8-9-14-13(11-12)17-18-19(14)4-2/h8-9,11H,3-7,10H2,1-2H3,(H,16,20).
What are the key properties of 1-ethyl-N-hexylbenzotriazole-5-carboxamide?
1-ethyl-N-hexylbenzotriazole-5-carboxamide has a molecular weight of 274.37 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-hexylbenzotriazole-5-carboxamide is sourced from PubChem (CID 51339254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).