4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine

C16H16FN5 — CID 143529696

IUPAC4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine
SMILESC[C@@H](c1ccncn1)[C@H](Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C16H16FN5/c1-12(16-6-7-18-9-20-16)15(8-22-11-19-10-21-22)13-2-4-14(17)5-3-13/h2-7,9-12,15H,8H2,1H3/t12-,15+/m1/s1
InChIKeyWDDZXYVPBJHVJW-DOMZBBRYSA-N
MW297.34 g/mol
LogP2.79
Rot. Bonds5

About 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine

4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine (PubChem CID 143529696) has the molecular formula C16H16FN5 and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine.

Molecular Properties

Compound Name4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine
PubChem CID143529696
Molecular FormulaC16H16FN5
Molecular Weight297.34 g/mol
Exact Mass297.14
IUPAC Name4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine
SMILESC[C@@H](c1ccncn1)[C@H](Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C16H16FN5/c1-12(16-6-7-18-9-20-16)15(8-22-11-19-10-21-22)13-2-4-14(17)5-3-13/h2-7,9-12,15H,8H2,1H3/t12-,15+/m1/s1
InChIKeyWDDZXYVPBJHVJW-DOMZBBRYSA-N
XLogP2.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine
CID 139661661
N-[(4-fluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 63988973
1-[[amino-[bis(4-fluorophenyl)methyl]silyl]methyl]-1,2,4-triazole
CID 174818079
1-[2-(4-chlorophenyl)-3-methylpent-4-enyl]-1,2,4-triazole
CID 175710478
1-[2-(4-fluorophenyl)-4-(4-methylphenyl)butyl]-1,2,4-triazole;hydrochloride
CID 23315452
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine
CID 138685862
(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
CID 154059023
4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 67870604
3-(4-fluorophenyl)-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]cyclobutan-1-amine
CID 99618679
3-(4-fluorophenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]cyclobutan-1-amine
CID 99618678
(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 97230919

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine?
The IUPAC name of 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine (CID 143529696) is 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine.
What is the SMILES notation for 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine?
The canonical SMILES for 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine is C[C@@H](c1ccncn1)[C@H](Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine?
The InChIKey is WDDZXYVPBJHVJW-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H16FN5/c1-12(16-6-7-18-9-20-16)15(8-22-11-19-10-21-22)13-2-4-14(17)5-3-13/h2-7,9-12,15H,8H2,1H3/t12-,15+/m1/s1.
What are the key properties of 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine?
4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine has a molecular weight of 297.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrimidine is sourced from PubChem (CID 143529696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).