N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide

C12H14N4O — CID 47356365

IUPACN-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide
SMILESCc1cc(C)cc(N(C)C(=O)c2cn[nH]n2)c1
InChIInChI=1S/C12H14N4O/c1-8-4-9(2)6-10(5-8)16(3)12(17)11-7-13-15-14-11/h4-7H,1-3H3,(H,13,14,15)
InChIKeyLMXLAPBFDCVKHK-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.70
Rot. Bonds2

About N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide

N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide (PubChem CID 47356365) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide
PubChem CID47356365
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide
SMILESCc1cc(C)cc(N(C)C(=O)c2cn[nH]n2)c1
InChIInChI=1S/C12H14N4O/c1-8-4-9(2)6-10(5-8)16(3)12(17)11-7-13-15-14-11/h4-7H,1-3H3,(H,13,14,15)
InChIKeyLMXLAPBFDCVKHK-UHFFFAOYSA-N
XLogP1.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide (CID 47356365) is N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide is Cc1cc(C)cc(N(C)C(=O)c2cn[nH]n2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide?
The InChIKey is LMXLAPBFDCVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-8-4-9(2)6-10(5-8)16(3)12(17)11-7-13-15-14-11/h4-7H,1-3H3,(H,13,14,15).
What are the key properties of N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide?
N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 47356365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).