1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

C18H18FN3OS — CID 111629924

IUPAC1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCc1cc(F)ccc1C(O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C18H18FN3OS/c1-12-10-14(19)8-9-15(12)16(23)11-24-18-21-20-17(22(18)2)13-6-4-3-5-7-13/h3-10,16,23H,11H2,1-2H3
InChIKeyHKQHPRYYJPVMSZ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.76
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol

1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (PubChem CID 111629924) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
PubChem CID111629924
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
SMILESCc1cc(F)ccc1C(O)CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C18H18FN3OS/c1-12-10-14(19)8-9-15(12)16(23)11-24-18-21-20-17(22(18)2)13-6-4-3-5-7-13/h3-10,16,23H,11H2,1-2H3
InChIKeyHKQHPRYYJPVMSZ-UHFFFAOYSA-N
XLogP3.76
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629922
1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884576
1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110883435
1-(4-fluoro-2-methylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanol
CID 111629939
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2812942
1-(4-fluoro-2-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 111629906
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111629920
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-difluorophenyl)ethanol
CID 112839926
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol (CID 111629924) is 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is Cc1cc(F)ccc1C(O)CSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
The InChIKey is HKQHPRYYJPVMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c1-12-10-14(19)8-9-15(12)16(23)11-24-18-21-20-17(22(18)2)13-6-4-3-5-7-13/h3-10,16,23H,11H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol?
1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol has a molecular weight of 343.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol is sourced from PubChem (CID 111629924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).