3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide

C23H29FN4O2S — CID 67560588

IUPAC3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(-n2c(CCC(=O)NCC(C)C)nnc2SCC2=CC=C(F)CC2)c1
InChIInChI=1S/C23H29FN4O2S/c1-16(2)14-25-22(29)12-11-21-26-27-23(31-15-17-7-9-18(24)10-8-17)28(21)19-5-4-6-20(13-19)30-3/h4-7,9,13,16H,8,10-12,14-15H2,1-3H3,(H,25,29)
InChIKeyGAWIAAMGQLGZBI-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.65
Rot. Bonds10

About 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide

3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide (PubChem CID 67560588) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
PubChem CID67560588
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(-n2c(CCC(=O)NCC(C)C)nnc2SCC2=CC=C(F)CC2)c1
InChIInChI=1S/C23H29FN4O2S/c1-16(2)14-25-22(29)12-11-21-26-27-23(31-15-17-7-9-18(24)10-8-17)28(21)19-5-4-6-20(13-19)30-3/h4-7,9,13,16H,8,10-12,14-15H2,1-3H3,(H,25,29)
InChIKeyGAWIAAMGQLGZBI-UHFFFAOYSA-N
XLogP4.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
3-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide
CID 59856049
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
CID 59856155
N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
CID 67560055
3-[5-(3-chlorophenyl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 11420822
5-[5-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
CID 67560272
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4617123
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1167897
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N-(3-methoxypropyl)propanamide
CID 10127641
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7902220

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide (CID 67560588) is 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide is COc1cccc(-n2c(CCC(=O)NCC(C)C)nnc2SCC2=CC=C(F)CC2)c1.
What is the InChIKey of 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide?
The InChIKey is GAWIAAMGQLGZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-16(2)14-25-22(29)12-11-21-26-27-23(31-15-17-7-9-18(24)10-8-17)28(21)19-5-4-6-20(13-19)30-3/h4-7,9,13,16H,8,10-12,14-15H2,1-3H3,(H,25,29).
What are the key properties of 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide?
3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 444.58 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 67560588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).