N-hexylbenzotriazole-1-carboxamide

C13H18N4O — CID 58271110

IUPACN-hexylbenzotriazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nnc2ccccc21
InChIInChI=1S/C13H18N4O/c1-2-3-4-7-10-14-13(18)17-12-9-6-5-8-11(12)15-16-17/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,18)
InChIKeyCWNPCDDKESBHOG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds5

About N-hexylbenzotriazole-1-carboxamide

N-hexylbenzotriazole-1-carboxamide (PubChem CID 58271110) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-hexylbenzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-hexylbenzotriazole-1-carboxamide
PubChem CID58271110
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-hexylbenzotriazole-1-carboxamide
SMILESCCCCCCNC(=O)n1nnc2ccccc21
InChIInChI=1S/C13H18N4O/c1-2-3-4-7-10-14-13(18)17-12-9-6-5-8-11(12)15-16-17/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,18)
InChIKeyCWNPCDDKESBHOG-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of N-hexylbenzotriazole-1-carboxamide?
The IUPAC name of N-hexylbenzotriazole-1-carboxamide (CID 58271110) is N-hexylbenzotriazole-1-carboxamide.
What is the SMILES notation for N-hexylbenzotriazole-1-carboxamide?
The canonical SMILES for N-hexylbenzotriazole-1-carboxamide is CCCCCCNC(=O)n1nnc2ccccc21.
What is the InChIKey of N-hexylbenzotriazole-1-carboxamide?
The InChIKey is CWNPCDDKESBHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-3-4-7-10-14-13(18)17-12-9-6-5-8-11(12)15-16-17/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,18).
What are the key properties of N-hexylbenzotriazole-1-carboxamide?
N-hexylbenzotriazole-1-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexylbenzotriazole-1-carboxamide is sourced from PubChem (CID 58271110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).