N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide

C14H18N4O3 — CID 75440130

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4O3/c1-2-14(9-19,10-20)16-13(21)12-8-15-18(17-12)11-6-4-3-5-7-11/h3-8,19-20H,2,9-10H2,1H3,(H,16,21)
InChIKeyAVIFRSXPHUYYGK-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.13
Rot. Bonds6

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide (PubChem CID 75440130) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide
PubChem CID75440130
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4O3/c1-2-14(9-19,10-20)16-13(21)12-8-15-18(17-12)11-6-4-3-5-7-11/h3-8,19-20H,2,9-10H2,1H3,(H,16,21)
InChIKeyAVIFRSXPHUYYGK-UHFFFAOYSA-N
XLogP0.13
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-pentan-2-yl-2-phenyltriazole-4-carboxamide
CID 18189508
3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105077581
N-(1-amino-2-cyclopropylpropan-2-yl)-2-phenyltriazole-4-carboxamide
CID 81486982
N-(3-aminobutyl)-2-phenyltriazole-4-carboxamide
CID 63253686
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyridine-2-carboxamide
CID 103890812
3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
CID 105112598
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-phenyltriazole-4-carboxamide
CID 51072889
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-phenyltriazole-4-carboxamide
CID 18165130
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
N-(1-methylpyrazol-3-yl)-2-phenyltriazole-4-carboxamide
CID 18152599

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide (CID 75440130) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide is CCC(CO)(CO)NC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide?
The InChIKey is AVIFRSXPHUYYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-14(9-19,10-20)16-13(21)12-8-15-18(17-12)11-6-4-3-5-7-11/h3-8,19-20H,2,9-10H2,1H3,(H,16,21).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 75440130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).