3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole

C18H18FN3O2S — CID 7870112

IUPAC3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3cc(F)ccc3OC)n2C)cc1
InChIInChI=1S/C18H18FN3O2S/c1-22-17(12-4-7-15(23-2)8-5-12)20-21-18(22)25-11-13-10-14(19)6-9-16(13)24-3/h4-10H,11H2,1-3H3
InChIKeyOCLOPFNVLTXROO-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.93
Rot. Bonds6

About 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole

3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 7870112) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID7870112
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3cc(F)ccc3OC)n2C)cc1
InChIInChI=1S/C18H18FN3O2S/c1-22-17(12-4-7-15(23-2)8-5-12)20-21-18(22)25-11-13-10-14(19)6-9-16(13)24-3/h4-10H,11H2,1-3H3
InChIKeyOCLOPFNVLTXROO-UHFFFAOYSA-N
XLogP3.93
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2636406
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799351
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
2-(5-bromo-2-methoxyphenyl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16542321
3-(4-fluorophenyl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 8953088
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
3-[4-(difluoromethoxy)phenyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17307613
4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 112774848
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-1,2,4-triazole
CID 40623222

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 7870112) is 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccc(-c2nnc(SCc3cc(F)ccc3OC)n2C)cc1.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is OCLOPFNVLTXROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-22-17(12-4-7-15(23-2)8-5-12)20-21-18(22)25-11-13-10-14(19)6-9-16(13)24-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 359.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 7870112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).