(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

C13H12F2N4 — CID 102467920

IUPAC(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
SMILESCC(C#N)[C@H](Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N4/c1-9(5-16)12(6-19-8-17-7-18-19)11-3-2-10(14)4-13(11)15/h2-4,7-9,12H,6H2,1H3/t9?,12-/m0/s1
InChIKeyWBZAZVFMRPOXCI-ACGXKRRESA-N
MW262.26 g/mol
LogP2.50
Rot. Bonds4

About (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile (PubChem CID 102467920) has the molecular formula C13H12F2N4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile.

Molecular Properties

Compound Name(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
PubChem CID102467920
Molecular FormulaC13H12F2N4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
SMILESCC(C#N)[C@H](Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C13H12F2N4/c1-9(5-16)12(6-19-8-17-7-18-19)11-3-2-10(14)4-13(11)15/h2-4,7-9,12H,6H2,1H3/t9?,12-/m0/s1
InChIKeyWBZAZVFMRPOXCI-ACGXKRRESA-N
XLogP2.50
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine
CID 139661661
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
CID 142163619
[(1R,2R)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
CID 95731722
[(1S,2S)-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propyl] dihydrogen phosphate
CID 95731719
4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
CID 69318435
3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
CID 123566489
4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-2-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
CID 67148304
4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine
CID 143323406
(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426169
1-[1-(2,4-difluorophenyl)propyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 71988927
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile?
The IUPAC name of (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile (CID 102467920) is (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile.
What is the SMILES notation for (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile?
The canonical SMILES for (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile is CC(C#N)[C@H](Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile?
The InChIKey is WBZAZVFMRPOXCI-ACGXKRRESA-N. The full InChI is InChI=1S/C13H12F2N4/c1-9(5-16)12(6-19-8-17-7-18-19)11-3-2-10(14)4-13(11)15/h2-4,7-9,12H,6H2,1H3/t9?,12-/m0/s1.
What are the key properties of (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile?
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile has a molecular weight of 262.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile is sourced from PubChem (CID 102467920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).