3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole

C24H22FN3OS — CID 7863008

IUPAC3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(S[C@@H](C)c3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22FN3OS/c1-16-4-12-21(13-5-16)28-23(19-8-14-22(29-3)15-9-19)26-27-24(28)30-17(2)18-6-10-20(25)11-7-18/h4-15,17H,1-3H3/t17-/m0/s1
InChIKeyCIWGXJKCLAZVGH-KRWDZBQOSA-N
MW419.53 g/mol
LogP6.24
Rot. Bonds6

About 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole

3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 7863008) has the molecular formula C24H22FN3OS and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID7863008
Molecular FormulaC24H22FN3OS
Molecular Weight419.53 g/mol
Exact Mass419.15
IUPAC Name3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(S[C@@H](C)c3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22FN3OS/c1-16-4-12-21(13-5-16)28-23(19-8-14-22(29-3)15-9-19)26-27-24(28)30-17(2)18-6-10-20(25)11-7-18/h4-15,17H,1-3H3/t17-/m0/s1
InChIKeyCIWGXJKCLAZVGH-KRWDZBQOSA-N
XLogP6.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863010
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4,5-bis(4-methylphenyl)-1,2,4-triazole
CID 7274704
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78763487
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4828493
(2S)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7225185
2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3324144
N-(tert-butylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014582
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole (CID 7863008) is 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(S[C@@H](C)c3ccc(F)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is CIWGXJKCLAZVGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22FN3OS/c1-16-4-12-21(13-5-16)28-23(19-8-14-22(29-3)15-9-19)26-27-24(28)30-17(2)18-6-10-20(25)11-7-18/h4-15,17H,1-3H3/t17-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole?
3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 419.53 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7863008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).