3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide

C14H13N5O — CID 78985131

IUPAC3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2nnc3ccccc32)c(N)c1
InChIInChI=1S/C14H13N5O/c1-16-14(20)9-6-7-12(10(15)8-9)19-13-5-3-2-4-11(13)17-18-19/h2-8H,15H2,1H3,(H,16,20)
InChIKeyVOIIMGAFSMDFSI-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.36
Rot. Bonds2

About 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide

3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide (PubChem CID 78985131) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide
PubChem CID78985131
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2nnc3ccccc32)c(N)c1
InChIInChI=1S/C14H13N5O/c1-16-14(20)9-6-7-12(10(15)8-9)19-13-5-3-2-4-11(13)17-18-19/h2-8H,15H2,1H3,(H,16,20)
InChIKeyVOIIMGAFSMDFSI-UHFFFAOYSA-N
XLogP1.36
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide?
The IUPAC name of 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide (CID 78985131) is 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide?
The canonical SMILES for 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide is CNC(=O)c1ccc(-n2nnc3ccccc32)c(N)c1.
What is the InChIKey of 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide?
The InChIKey is VOIIMGAFSMDFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-16-14(20)9-6-7-12(10(15)8-9)19-13-5-3-2-4-11(13)17-18-19/h2-8H,15H2,1H3,(H,16,20).
What are the key properties of 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide?
3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide has a molecular weight of 267.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(benzotriazol-1-yl)-N-methylbenzamide is sourced from PubChem (CID 78985131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).