N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide

C14H18N4O — CID 42880889

IUPACN-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1cnc(C(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H18N4O/c1-10-7-5-6-8-11(10)18-9-15-12(17-18)13(19)16-14(2,3)4/h5-9H,1-4H3,(H,16,19)
InChIKeyDEHDEMPTQFVDIS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.10
Rot. Bonds2

About N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide

N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42880889) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID42880889
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1cnc(C(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H18N4O/c1-10-7-5-6-8-11(10)18-9-15-12(17-18)13(19)16-14(2,3)4/h5-9H,1-4H3,(H,16,19)
InChIKeyDEHDEMPTQFVDIS-UHFFFAOYSA-N
XLogP2.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 686169
N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741078
Cambridge id 6837549
CID 797744
N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 822259
US11059809, Example 1
CID 137367554
N-{[2-(3,5-Dimethyl-4h-1,2,4-Triazol-4-Yl)phenyl]methyl}acetamide
CID 131633051
N-(2,5-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995141
N-[4-(4-benzyl-1-piperazinyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 1090691
N-(2,5-dimethylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2451137
N-pentan-2-yl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4835789
N-(4-fluorophenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15944261
N-(3-chloro-4-methylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990033

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 42880889) is N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccccc1-n1cnc(C(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is DEHDEMPTQFVDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-7-5-6-8-11(10)18-9-15-12(17-18)13(19)16-14(2,3)4/h5-9H,1-4H3,(H,16,19).
What are the key properties of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42880889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).