N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

C14H18N4O2 — CID 106954626

IUPACN-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(NC(=O)c2n[nH]c(C(C)C)n2)c(C)cc1O
InChIInChI=1S/C14H18N4O2/c1-7(2)12-16-13(18-17-12)14(20)15-10-5-9(4)11(19)6-8(10)3/h5-7,19H,1-4H3,(H,15,20)(H,16,17,18)
InChIKeyIQORECVXQHYBSZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.50
Rot. Bonds3

About N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106954626) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID106954626
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(NC(=O)c2n[nH]c(C(C)C)n2)c(C)cc1O
InChIInChI=1S/C14H18N4O2/c1-7(2)12-16-13(18-17-12)14(20)15-10-5-9(4)11(19)6-8(10)3/h5-7,19H,1-4H3,(H,15,20)(H,16,17,18)
InChIKeyIQORECVXQHYBSZ-UHFFFAOYSA-N
XLogP2.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (CID 106954626) is N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is Cc1cc(NC(=O)c2n[nH]c(C(C)C)n2)c(C)cc1O.
What is the InChIKey of N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is IQORECVXQHYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-7(2)12-16-13(18-17-12)14(20)15-10-5-9(4)11(19)6-8(10)3/h5-7,19H,1-4H3,(H,15,20)(H,16,17,18).
What are the key properties of N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106954626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).