N-butyl-1-ethylbenzotriazole-5-carboxamide

C13H18N4O — CID 18106233

IUPACN-butyl-1-ethylbenzotriazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C13H18N4O/c1-3-5-8-14-13(18)10-6-7-12-11(9-10)15-16-17(12)4-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,18)
InChIKeyVIWZZBDLCVQFAX-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.98
Rot. Bonds5

About N-butyl-1-ethylbenzotriazole-5-carboxamide

N-butyl-1-ethylbenzotriazole-5-carboxamide (PubChem CID 18106233) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-butyl-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1-ethylbenzotriazole-5-carboxamide
PubChem CID18106233
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-butyl-1-ethylbenzotriazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C13H18N4O/c1-3-5-8-14-13(18)10-6-7-12-11(9-10)15-16-17(12)4-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,18)
InChIKeyVIWZZBDLCVQFAX-UHFFFAOYSA-N
XLogP1.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.98
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

1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
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
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-[4-(N-methylanilino)butyl]benzotriazole-5-carboxamide
CID 60566120
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
1-ethyl-N-[2-[(2S)-oxolan-2-yl]ethyl]benzotriazole-5-carboxamide
CID 30894759

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-butyl-1-ethylbenzotriazole-5-carboxamide (CID 18106233) is N-butyl-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-butyl-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-butyl-1-ethylbenzotriazole-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)nnn2CC.
What is the InChIKey of N-butyl-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is VIWZZBDLCVQFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-5-8-14-13(18)10-6-7-12-11(9-10)15-16-17(12)4-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,18).
What are the key properties of N-butyl-1-ethylbenzotriazole-5-carboxamide?
N-butyl-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 18106233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).