5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

C28H29FN4O2S — CID 59856178

IUPAC5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCc1nnc(SCc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C28H29FN4O2S/c1-35-25-16-8-6-11-21(25)19-30-27(34)18-10-9-17-26-31-32-28(33(26)23-13-3-2-4-14-23)36-20-22-12-5-7-15-24(22)29/h2-8,11-16H,9-10,17-20H2,1H3,(H,30,34)
InChIKeyQNBMNDLEJKOLEB-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.74
Rot. Bonds12

About 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (PubChem CID 59856178) has the molecular formula C28H29FN4O2S and a molecular weight of 504.63 g/mol. Its IUPAC name is 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
PubChem CID59856178
Molecular FormulaC28H29FN4O2S
Molecular Weight504.63 g/mol
Exact Mass504.20
IUPAC Name5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
SMILESCOc1ccccc1CNC(=O)CCCCc1nnc(SCc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C28H29FN4O2S/c1-35-25-16-8-6-11-21(25)19-30-27(34)18-10-9-17-26-31-32-28(33(26)23-13-3-2-4-14-23)36-20-22-12-5-7-15-24(22)29/h2-8,11-16H,9-10,17-20H2,1H3,(H,30,34)
InChIKeyQNBMNDLEJKOLEB-UHFFFAOYSA-N
XLogP5.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 67560272
N-[(2-methoxyphenyl)methyl]-3-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047333
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
N-benzyl-5-[4-(3-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide;5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)pentanamide
CID 161291353
N-[(2-methoxyphenyl)methyl]-5-[5-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856073
N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856012
4-[4-(3-chlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 59856044
N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
CID 59856139
N-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)propanamide
CID 40600143
3-[2-(2-fluorophenyl)ethylamino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 109021953
5-[5-[(3,5-dimethylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-prop-2-enylpentanamide
CID 59856133
5-[5-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856006

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
The IUPAC name of 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (CID 59856178) is 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.
What is the SMILES notation for 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
The canonical SMILES for 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is COc1ccccc1CNC(=O)CCCCc1nnc(SCc2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
The InChIKey is QNBMNDLEJKOLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2S/c1-35-25-16-8-6-11-21(25)19-30-27(34)18-10-9-17-26-31-32-28(33(26)23-13-3-2-4-14-23)36-20-22-12-5-7-15-24(22)29/h2-8,11-16H,9-10,17-20H2,1H3,(H,30,34).
What are the key properties of 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?
5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide has a molecular weight of 504.63 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 59856178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).