4-(4-cyano-5-methyltriazol-1-yl)benzamide

C11H9N5O — CID 82195267

IUPAC4-(4-cyano-5-methyltriazol-1-yl)benzamide
SMILESCc1c(C#N)nnn1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C11H9N5O/c1-7-10(6-12)14-15-16(7)9-4-2-8(3-5-9)11(13)17/h2-5H,1H3,(H2,13,17)
InChIKeyJGJIIPFAEQDZLG-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.55
Rot. Bonds2

About 4-(4-cyano-5-methyltriazol-1-yl)benzamide

4-(4-cyano-5-methyltriazol-1-yl)benzamide (PubChem CID 82195267) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-(4-cyano-5-methyltriazol-1-yl)benzamide.

Molecular Properties

Compound Name4-(4-cyano-5-methyltriazol-1-yl)benzamide
PubChem CID82195267
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name4-(4-cyano-5-methyltriazol-1-yl)benzamide
SMILESCc1c(C#N)nnn1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C11H9N5O/c1-7-10(6-12)14-15-16(7)9-4-2-8(3-5-9)11(13)17/h2-5H,1H3,(H2,13,17)
InChIKeyJGJIIPFAEQDZLG-UHFFFAOYSA-N
XLogP0.55
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-5-methyltriazol-1-yl)benzamide?
The IUPAC name of 4-(4-cyano-5-methyltriazol-1-yl)benzamide (CID 82195267) is 4-(4-cyano-5-methyltriazol-1-yl)benzamide.
What is the SMILES notation for 4-(4-cyano-5-methyltriazol-1-yl)benzamide?
The canonical SMILES for 4-(4-cyano-5-methyltriazol-1-yl)benzamide is Cc1c(C#N)nnn1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(4-cyano-5-methyltriazol-1-yl)benzamide?
The InChIKey is JGJIIPFAEQDZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c1-7-10(6-12)14-15-16(7)9-4-2-8(3-5-9)11(13)17/h2-5H,1H3,(H2,13,17).
What are the key properties of 4-(4-cyano-5-methyltriazol-1-yl)benzamide?
4-(4-cyano-5-methyltriazol-1-yl)benzamide has a molecular weight of 227.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-5-methyltriazol-1-yl)benzamide is sourced from PubChem (CID 82195267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).