6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide

C14H13ClN6O — CID 56730183

IUPAC6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nnc2ccc(Cl)cc2n1
InChIInChI=1S/C14H13ClN6O/c15-10-2-3-11-12(8-10)18-13(20-19-11)14(22)17-4-1-6-21-7-5-16-9-21/h2-3,5,7-9H,1,4,6H2,(H,17,22)
InChIKeyAOQSGDFDHBKFDS-UHFFFAOYSA-N
MW316.75 g/mol
LogP1.69
Rot. Bonds5

About 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide

6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide (PubChem CID 56730183) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide
PubChem CID56730183
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC Name6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1nnc2ccc(Cl)cc2n1
InChIInChI=1S/C14H13ClN6O/c15-10-2-3-11-12(8-10)18-13(20-19-11)14(22)17-4-1-6-21-7-5-16-9-21/h2-3,5,7-9H,1,4,6H2,(H,17,22)
InChIKeyAOQSGDFDHBKFDS-UHFFFAOYSA-N
XLogP1.69
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
4-chloro-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 61229321
3-imidazol-1-ylpropylurea
CID 22179621
4-(2,4-dichlorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 2842888
3-bromo-5-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 103826381
2-amino-6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 55042022
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
2-(2-chloro-6-fluorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 2963113
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
2-chloro-6-hydrazinyl-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 62242563

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide?
The IUPAC name of 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide (CID 56730183) is 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide is O=C(NCCCn1ccnc1)c1nnc2ccc(Cl)cc2n1.
What is the InChIKey of 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide?
The InChIKey is AOQSGDFDHBKFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O/c15-10-2-3-11-12(8-10)18-13(20-19-11)14(22)17-4-1-6-21-7-5-16-9-21/h2-3,5,7-9H,1,4,6H2,(H,17,22).
What are the key properties of 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide?
6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide has a molecular weight of 316.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-imidazol-1-ylpropyl)-1,2,4-benzotriazine-3-carboxamide is sourced from PubChem (CID 56730183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).