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

C21H22FN3OS — CID 39848069

IUPAC3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H22FN3OS/c1-15-4-2-5-16(12-15)14-27-21-24-23-20(17-7-9-18(22)10-8-17)25(21)13-19-6-3-11-26-19/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3/t19-/m0/s1
InChIKeyCKNRECDNLKKRCC-IBGZPJMESA-N
MW383.49 g/mol
LogP4.86
Rot. Bonds6

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

3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 39848069) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID39848069
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H22FN3OS/c1-15-4-2-5-16(12-15)14-27-21-24-23-20(17-7-9-18(22)10-8-17)25(21)13-19-6-3-11-26-19/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3/t19-/m0/s1
InChIKeyCKNRECDNLKKRCC-IBGZPJMESA-N
XLogP4.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113403
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
3-(furan-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724027
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-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 51139508
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 42899556
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
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
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole (CID 39848069) is 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole is Cc1cccc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is CKNRECDNLKKRCC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-15-4-2-5-16(12-15)14-27-21-24-23-20(17-7-9-18(22)10-8-17)25(21)13-19-6-3-11-26-19/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3/t19-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole?
3-(4-fluorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 383.49 g/mol, XLogP of 4.86, 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-[(3-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 39848069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).