5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C16H22N4O — CID 106900631

IUPAC5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2n[nH]c(C(C)(C)C)n2)cc1
InChIInChI=1S/C16H22N4O/c1-5-11-6-8-12(9-7-11)10-17-14(21)13-18-15(20-19-13)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21)(H,18,19,20)
InChIKeyKVOQTKFINMBDQI-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.59
Rot. Bonds4

About 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106900631) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID106900631
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2n[nH]c(C(C)(C)C)n2)cc1
InChIInChI=1S/C16H22N4O/c1-5-11-6-8-12(9-7-11)10-17-14(21)13-18-15(20-19-13)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21)(H,18,19,20)
InChIKeyKVOQTKFINMBDQI-UHFFFAOYSA-N
XLogP2.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106391213
5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 115326890
5-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-1,2,4-triazole-3-carboxamide
CID 107642777
5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 55263666
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
4-amino-N-[(4-ethylphenyl)methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 106899103
5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106102988
5-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824428
N-(2-amino-2-methylpropyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 115303347
ethane;N-[(4-ethylphenyl)methyl]acetamide
CID 143474952
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 106900631) is 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CCc1ccc(CNC(=O)c2n[nH]c(C(C)(C)C)n2)cc1.
What is the InChIKey of 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is KVOQTKFINMBDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-5-11-6-8-12(9-7-11)10-17-14(21)13-18-15(20-19-13)16(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21)(H,18,19,20).
What are the key properties of 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106900631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).