1,2,3-benzotriazepine-2-carboxamide

C9H8N4O — CID 151562491

IUPAC1,2,3-benzotriazepine-2-carboxamide
SMILESNC(=O)N1N=CC=c2ccccc2=N1
InChIInChI=1S/C9H8N4O/c10-9(14)13-11-6-5-7-3-1-2-4-8(7)12-13/h1-6H,(H2,10,14)
InChIKeyQCTIEQORVFWBFF-UHFFFAOYSA-N
MW188.19 g/mol
LogP-0.62
Rot. Bonds

About 1,2,3-benzotriazepine-2-carboxamide

1,2,3-benzotriazepine-2-carboxamide (PubChem CID 151562491) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,2,3-benzotriazepine-2-carboxamide.

Molecular Properties

Compound Name1,2,3-benzotriazepine-2-carboxamide
PubChem CID151562491
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1,2,3-benzotriazepine-2-carboxamide
SMILESNC(=O)N1N=CC=c2ccccc2=N1
InChIInChI=1S/C9H8N4O/c10-9(14)13-11-6-5-7-3-1-2-4-8(7)12-13/h1-6H,(H2,10,14)
InChIKeyQCTIEQORVFWBFF-UHFFFAOYSA-N
XLogP-0.62
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzotriazepine-2-carboxamide?
The IUPAC name of 1,2,3-benzotriazepine-2-carboxamide (CID 151562491) is 1,2,3-benzotriazepine-2-carboxamide.
What is the SMILES notation for 1,2,3-benzotriazepine-2-carboxamide?
The canonical SMILES for 1,2,3-benzotriazepine-2-carboxamide is NC(=O)N1N=CC=c2ccccc2=N1.
What is the InChIKey of 1,2,3-benzotriazepine-2-carboxamide?
The InChIKey is QCTIEQORVFWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c10-9(14)13-11-6-5-7-3-1-2-4-8(7)12-13/h1-6H,(H2,10,14).
What are the key properties of 1,2,3-benzotriazepine-2-carboxamide?
1,2,3-benzotriazepine-2-carboxamide has a molecular weight of 188.19 g/mol, XLogP of -0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzotriazepine-2-carboxamide is sourced from PubChem (CID 151562491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).