4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine

C17H14F3N5 — CID 143323406

IUPAC4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine
SMILESFc1ccc(C(Cn2cncn2)C2(c3ncncc3F)CC2)c(F)c1
InChIInChI=1S/C17H14F3N5/c18-11-1-2-12(14(19)5-11)13(7-25-10-22-9-24-25)17(3-4-17)16-15(20)6-21-8-23-16/h1-2,5-6,8-10,13H,3-4,7H2
InChIKeyOSUKWMZDRRMGHN-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.00
Rot. Bonds5

About 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine

4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine (PubChem CID 143323406) has the molecular formula C17H14F3N5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine
PubChem CID143323406
Molecular FormulaC17H14F3N5
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine
SMILESFc1ccc(C(Cn2cncn2)C2(c3ncncc3F)CC2)c(F)c1
InChIInChI=1S/C17H14F3N5/c18-11-1-2-12(14(19)5-11)13(7-25-10-22-9-24-25)17(3-4-17)16-15(20)6-21-8-23-16/h1-2,5-6,8-10,13H,3-4,7H2
InChIKeyOSUKWMZDRRMGHN-UHFFFAOYSA-N
XLogP3.00
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.00
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
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
CID 124708887
1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
CID 142163619
(1S)-1-(2,4-difluorophenyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanol
CID 129426169
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
[(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
1-[1-(2,4-difluorophenyl)propyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 71988927
2-(1,2,4-triazol-1-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]ethanol
CID 90317590
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine?
The IUPAC name of 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine (CID 143323406) is 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine.
What is the SMILES notation for 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine?
The canonical SMILES for 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine is Fc1ccc(C(Cn2cncn2)C2(c3ncncc3F)CC2)c(F)c1.
What is the InChIKey of 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine?
The InChIKey is OSUKWMZDRRMGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5/c18-11-1-2-12(14(19)5-11)13(7-25-10-22-9-24-25)17(3-4-17)16-15(20)6-21-8-23-16/h1-2,5-6,8-10,13H,3-4,7H2.
What are the key properties of 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine?
4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine has a molecular weight of 345.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]-5-fluoropyrimidine is sourced from PubChem (CID 143323406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).