N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide

C18H18N4O2 — CID 86807567

IUPACN-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide
SMILESCC(C)(O)c1cccc(NC(=O)c2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C18H18N4O2/c1-18(2,24)13-7-6-8-14(11-13)20-17(23)16-12-19-22(21-16)15-9-4-3-5-10-15/h3-12,24H,1-2H3,(H,20,23)
InChIKeyBLZRVZIKJGVWNW-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.75
Rot. Bonds4

About N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide

N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide (PubChem CID 86807567) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide
PubChem CID86807567
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide
SMILESCC(C)(O)c1cccc(NC(=O)c2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C18H18N4O2/c1-18(2,24)13-7-6-8-14(11-13)20-17(23)16-12-19-22(21-16)15-9-4-3-5-10-15/h3-12,24H,1-2H3,(H,20,23)
InChIKeyBLZRVZIKJGVWNW-UHFFFAOYSA-N
XLogP2.75
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(ethylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
CID 46421897
N-(2-methyl-4-pyridinyl)-2-phenyltriazole-4-carboxamide
CID 110702383
N-(4-methyl-3-sulfamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 51255621
N-(4-carbamoylphenyl)-2-phenyltriazole-4-carboxamide
CID 24661146
N-(3-chloro-4-fluorophenyl)-2-phenyltriazole-4-carboxamide
CID 110702378
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
CID 134003458
2-phenyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 17418781
N-(3-cyclopentylsulfonylphenyl)-2-phenyltriazole-4-carboxamide
CID 47026452
N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]-2-phenyltriazole-4-carboxamide
CID 87028493
N-(1-methylpyrazol-3-yl)-2-phenyltriazole-4-carboxamide
CID 18152599
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 122325694
2-phenyl-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]triazole-4-carboxamide
CID 122299278

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide (CID 86807567) is N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide is CC(C)(O)c1cccc(NC(=O)c2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is BLZRVZIKJGVWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-18(2,24)13-7-6-8-14(11-13)20-17(23)16-12-19-22(21-16)15-9-4-3-5-10-15/h3-12,24H,1-2H3,(H,20,23).
What are the key properties of N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide?
N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxypropan-2-yl)phenyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 86807567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).