3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole

C20H19F2N3OS — CID 39848012

IUPAC3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C20H19F2N3OS/c21-16-7-3-14(4-8-16)13-27-20-24-23-19(15-5-9-17(22)10-6-15)25(20)12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2/t18-/m1/s1
InChIKeyMACGTAVINFBLBS-GOSISDBHSA-N
MW387.46 g/mol
LogP4.69
Rot. Bonds6

About 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole

3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 39848012) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID39848012
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1
InChIInChI=1S/C20H19F2N3OS/c21-16-7-3-14(4-8-16)13-27-20-24-23-19(15-5-9-17(22)10-6-15)25(20)12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2/t18-/m1/s1
InChIKeyMACGTAVINFBLBS-GOSISDBHSA-N
XLogP4.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848069
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 41272778
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 42899556

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole (CID 39848012) is 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole is Fc1ccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is MACGTAVINFBLBS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c21-16-7-3-14(4-8-16)13-27-20-24-23-19(15-5-9-17(22)10-6-15)25(20)12-18-2-1-11-26-18/h3-10,18H,1-2,11-13H2/t18-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole?
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 387.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 39848012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).