N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide

C16H20N4O — CID 977104

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C16H20N4O/c1-20-15-8-7-13(11-14(15)18-19-20)16(21)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,17,21)
InChIKeyQBKDTRACFNVMKD-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.59
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide (PubChem CID 977104) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide
PubChem CID977104
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C16H20N4O/c1-20-15-8-7-13(11-14(15)18-19-20)16(21)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,17,21)
InChIKeyQBKDTRACFNVMKD-UHFFFAOYSA-N
XLogP2.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide (CID 977104) is N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide?
The InChIKey is QBKDTRACFNVMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-20-15-8-7-13(11-14(15)18-19-20)16(21)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,17,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 977104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).