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

C21H24FN3O2S — CID 112774848

IUPAC4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCCCn1c(SCc2ccc(OC)c(F)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H24FN3O2S/c1-4-5-12-25-20(16-7-9-17(26-2)10-8-16)23-24-21(25)28-14-15-6-11-19(27-3)18(22)13-15/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyRHDFUCHMUVHSOD-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.19
Rot. Bonds9

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

4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 112774848) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID112774848
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCCCn1c(SCc2ccc(OC)c(F)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H24FN3O2S/c1-4-5-12-25-20(16-7-9-17(26-2)10-8-16)23-24-21(25)28-14-15-6-11-19(27-3)18(22)13-15/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyRHDFUCHMUVHSOD-UHFFFAOYSA-N
XLogP5.19
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791
4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 55356566
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 84601941
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2441811
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841206
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
7-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3883237
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583263
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805081
4-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
CID 60611585

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole (CID 112774848) is 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole is CCCCn1c(SCc2ccc(OC)c(F)c2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is RHDFUCHMUVHSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-4-5-12-25-20(16-7-9-17(26-2)10-8-16)23-24-21(25)28-14-15-6-11-19(27-3)18(22)13-15/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 401.51 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 112774848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).