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

C14H18N4O2 — CID 107701789

IUPAC5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2n[nH]c(C(C)(C)C)n2)cc1O
InChIInChI=1S/C14H18N4O2/c1-8-5-6-9(7-10(8)19)15-12(20)11-16-13(18-17-11)14(2,3)4/h5-7,19H,1-4H3,(H,15,20)(H,16,17,18)
InChIKeyZXFSGZCPQDKYGU-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.37
Rot. Bonds2

About 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 107701789) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID107701789
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2n[nH]c(C(C)(C)C)n2)cc1O
InChIInChI=1S/C14H18N4O2/c1-8-5-6-9(7-10(8)19)15-12(20)11-16-13(18-17-11)14(2,3)4/h5-7,19H,1-4H3,(H,15,20)(H,16,17,18)
InChIKeyZXFSGZCPQDKYGU-UHFFFAOYSA-N
XLogP2.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 107622808
4-tert-butyl-N-(3-hydroxy-4-methylphenyl)thiadiazole-5-carboxamide
CID 65205040
5-tert-butyl-N-(thiadiazol-5-yl)-1H-1,2,4-triazole-3-carboxamide
CID 114913663
4-amino-N-(3-hydroxy-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 107699370
N-(3-hydroxy-4-methylphenyl)-4-methylbenzamide
CID 837218
4-chloro-N-(3-hydroxy-4-methylphenyl)pyridine-2-carboxamide
CID 113290191
N-(3-hydroxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 115701467
N-(3-hydroxy-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 64792716
N-(3-hydroxy-4-methylphenyl)-4-methoxybenzamide
CID 1228319
2-(tert-butylamino)-N-(3-hydroxy-4-methylphenyl)acetamide
CID 103828117
N-(3-hydroxy-4-methylphenyl)-4-iodobenzamide
CID 64792908
N-(1,3-benzothiazol-6-yl)-3-hydroxy-4-methylbenzamide
CID 103956522

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide (CID 107701789) is 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2n[nH]c(C(C)(C)C)n2)cc1O.
What is the InChIKey of 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ZXFSGZCPQDKYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-8-5-6-9(7-10(8)19)15-12(20)11-16-13(18-17-11)14(2,3)4/h5-7,19H,1-4H3,(H,15,20)(H,16,17,18).
What are the key properties of 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 107701789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).