N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide

C18H18N4O — CID 30850387

IUPACN-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1C
InChIInChI=1S/C18H18N4O/c1-13-8-9-16(10-14(13)2)22-12-17(20-21-22)18(23)19-11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,23)
InChIKeyJZTDPMPJNBXXAJ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.81
Rot. Bonds4

About N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide

N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide (PubChem CID 30850387) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide
PubChem CID30850387
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1C
InChIInChI=1S/C18H18N4O/c1-13-8-9-16(10-14(13)2)22-12-17(20-21-22)18(23)19-11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,23)
InChIKeyJZTDPMPJNBXXAJ-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide (CID 30850387) is N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide is Cc1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)cc1C.
What is the InChIKey of N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide?
The InChIKey is JZTDPMPJNBXXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13-8-9-16(10-14(13)2)22-12-17(20-21-22)18(23)19-11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,23).
What are the key properties of N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide?
N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3,4-dimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 30850387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).