N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

C9H14F2N4O2 — CID 114094043

IUPACN-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCC(O)C(F)F)n[nH]1
InChIInChI=1S/C9H14F2N4O2/c1-4(2)7-13-8(15-14-7)9(17)12-3-5(16)6(10)11/h4-6,16H,3H2,1-2H3,(H,12,17)(H,13,14,15)
InChIKeyLFJWRXYUDWLLOG-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.28
Rot. Bonds5

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

N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114094043) has the molecular formula C9H14F2N4O2 and a molecular weight of 248.23 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID114094043
Molecular FormulaC9H14F2N4O2
Molecular Weight248.23 g/mol
Exact Mass248.11
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCC(O)C(F)F)n[nH]1
InChIInChI=1S/C9H14F2N4O2/c1-4(2)7-13-8(15-14-7)9(17)12-3-5(16)6(10)11/h4-6,16H,3H2,1-2H3,(H,12,17)(H,13,14,15)
InChIKeyLFJWRXYUDWLLOG-UHFFFAOYSA-N
XLogP0.28
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 107858442
5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide
CID 106293692
4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 107474244
N-[(3-hydroxycyclopentyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106137453
N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 83188390
N-[(1-methylpyrrolidin-2-yl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114138265
4-amino-N-(3,3-difluoro-2-hydroxypropyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 114092837
5-ethyl-N-(2-hydroxy-4-methylpentyl)-1H-1,2,4-triazole-3-carboxamide
CID 107155420
N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114701643
(2R)-4-hydroxy-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 114005016
N-(6-oxo-1H-pyridazin-3-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 116787480
N-(1-amino-2,3-dimethylbutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 113283957

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (CID 114094043) is N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)NCC(O)C(F)F)n[nH]1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is LFJWRXYUDWLLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O2/c1-4(2)7-13-8(15-14-7)9(17)12-3-5(16)6(10)11/h4-6,16H,3H2,1-2H3,(H,12,17)(H,13,14,15).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 248.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114094043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).