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

C18H18FN3OS — CID 7897450

IUPAC3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(S[C@H](C)c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C18H18FN3OS/c1-12(13-4-8-15(19)9-5-13)24-18-21-20-17(22(18)2)14-6-10-16(23-3)11-7-14/h4-12H,1-3H3/t12-/m1/s1
InChIKeyPBOBNDKAIMURQR-GFCCVEGCSA-N
MW343.43 g/mol
LogP4.48
Rot. Bonds5

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

3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 7897450) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID7897450
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(S[C@H](C)c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C18H18FN3OS/c1-12(13-4-8-15(19)9-5-13)24-18-21-20-17(22(18)2)14-6-10-16(23-3)11-7-14/h4-12H,1-3H3/t12-/m1/s1
InChIKeyPBOBNDKAIMURQR-GFCCVEGCSA-N
XLogP4.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-methylphenyl)-1,2,4-triazole
CID 7863010
3-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7863008
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 46669540
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2508772
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812861
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4,5-bis(4-methylphenyl)-1,2,4-triazole
CID 7274704
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 7897450) is 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(S[C@H](C)c3ccc(F)cc3)n2C)cc1.
What is the InChIKey of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is PBOBNDKAIMURQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-12(13-4-8-15(19)9-5-13)24-18-21-20-17(22(18)2)14-6-10-16(23-3)11-7-14/h4-12H,1-3H3/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 343.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 7897450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).