3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide

C11H10N6O — CID 82999507

IUPAC3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc(C#N)n2)c(N)c1
InChIInChI=1S/C11H10N6O/c1-14-11(18)7-2-3-9(8(13)4-7)17-6-15-10(5-12)16-17/h2-4,6H,13H2,1H3,(H,14,18)
InChIKeyPRJRLFGZKSZWKB-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.08
Rot. Bonds2

About 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide

3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide (PubChem CID 82999507) has the molecular formula C11H10N6O and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
PubChem CID82999507
Molecular FormulaC11H10N6O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2cnc(C#N)n2)c(N)c1
InChIInChI=1S/C11H10N6O/c1-14-11(18)7-2-3-9(8(13)4-7)17-6-15-10(5-12)16-17/h2-4,6H,13H2,1H3,(H,14,18)
InChIKeyPRJRLFGZKSZWKB-UHFFFAOYSA-N
XLogP0.08
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 71854561
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CID 71854562
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CID 72103975
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CID 72885088
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide?
The IUPAC name of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide (CID 82999507) is 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide?
The canonical SMILES for 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide is CNC(=O)c1ccc(-n2cnc(C#N)n2)c(N)c1.
What is the InChIKey of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide?
The InChIKey is PRJRLFGZKSZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O/c1-14-11(18)7-2-3-9(8(13)4-7)17-6-15-10(5-12)16-17/h2-4,6H,13H2,1H3,(H,14,18).
What are the key properties of 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide?
3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide has a molecular weight of 242.24 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-cyano-1,2,4-triazol-1-yl)-N-methylbenzamide is sourced from PubChem (CID 82999507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).