3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide

C18H18N4O — CID 30873237

IUPAC3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C18H18N4O/c1-13-7-14(2)9-16(8-13)18(23)21-17-5-3-15(4-6-17)10-22-12-19-11-20-22/h3-9,11-12H,10H2,1-2H3,(H,21,23)
InChIKeyICMYYNOZVSHAFN-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.20
Rot. Bonds4

About 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide

3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide (PubChem CID 30873237) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
PubChem CID30873237
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
SMILESCc1cc(C)cc(C(=O)Nc2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C18H18N4O/c1-13-7-14(2)9-16(8-13)18(23)21-17-5-3-15(4-6-17)10-22-12-19-11-20-22/h3-9,11-12H,10H2,1-2H3,(H,21,23)
InChIKeyICMYYNOZVSHAFN-UHFFFAOYSA-N
XLogP3.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide (CID 30873237) is 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide is Cc1cc(C)cc(C(=O)Nc2ccc(Cn3cncn3)cc2)c1.
What is the InChIKey of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is ICMYYNOZVSHAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13-7-14(2)9-16(8-13)18(23)21-17-5-3-15(4-6-17)10-22-12-19-11-20-22/h3-9,11-12H,10H2,1-2H3,(H,21,23).
What are the key properties of 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 306.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 30873237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).