3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole

C26H26FN3OS — CID 91299856

IUPAC3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1c(Cc2ccccc2F)nnc1SCCCCc1ccccc1
InChIInChI=1S/C26H26FN3OS/c1-31-24-17-8-7-16-23(24)30-25(19-21-14-5-6-15-22(21)27)28-29-26(30)32-18-10-9-13-20-11-3-2-4-12-20/h2-8,11-12,14-17H,9-10,13,18-19H2,1H3
InChIKeyXWSZPAHIUOVJML-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.12
Rot. Bonds10

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

3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole (PubChem CID 91299856) has the molecular formula C26H26FN3OS and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole
PubChem CID91299856
Molecular FormulaC26H26FN3OS
Molecular Weight447.58 g/mol
Exact Mass447.18
IUPAC Name3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole
SMILESCOc1ccccc1-n1c(Cc2ccccc2F)nnc1SCCCCc1ccccc1
InChIInChI=1S/C26H26FN3OS/c1-31-24-17-8-7-16-23(24)30-25(19-21-14-5-6-15-22(21)27)28-29-26(30)32-18-10-9-13-20-11-3-2-4-12-20/h2-8,11-12,14-17H,9-10,13,18-19H2,1H3
InChIKeyXWSZPAHIUOVJML-UHFFFAOYSA-N
XLogP6.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7124239
2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56702068
[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285364
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 59856178
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3528890
N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047333
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4029344
4-butoxy-N-[[5-butylsulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826915
N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42734340
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3964699
N-[[4-(2-methoxyphenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 5142171

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole (CID 91299856) is 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole is COc1ccccc1-n1c(Cc2ccccc2F)nnc1SCCCCc1ccccc1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole?
The InChIKey is XWSZPAHIUOVJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3OS/c1-31-24-17-8-7-16-23(24)30-25(19-21-14-5-6-15-22(21)27)28-29-26(30)32-18-10-9-13-20-11-3-2-4-12-20/h2-8,11-12,14-17H,9-10,13,18-19H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole?
3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole has a molecular weight of 447.58 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)-5-(4-phenylbutylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 91299856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).