N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23FN4O2S — CID 86899986

IUPACN-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)NC(c2ccc(F)cc2)C2CC2)c1
InChIInChI=1S/C22H23FN4O2S/c1-14-25-26-22(27(14)18-4-3-5-19(12-18)29-2)30-13-20(28)24-21(15-6-7-15)16-8-10-17(23)11-9-16/h3-5,8-12,15,21H,6-7,13H2,1-2H3,(H,24,28)
InChIKeyWBXOSOPANQYSCD-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.08
Rot. Bonds8

About N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 86899986) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID86899986
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(C)nnc2SCC(=O)NC(c2ccc(F)cc2)C2CC2)c1
InChIInChI=1S/C22H23FN4O2S/c1-14-25-26-22(27(14)18-4-3-5-19(12-18)29-2)30-13-20(28)24-21(15-6-7-15)16-8-10-17(23)11-9-16/h3-5,8-12,15,21H,6-7,13H2,1-2H3,(H,24,28)
InChIKeyWBXOSOPANQYSCD-UHFFFAOYSA-N
XLogP4.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55540873
N-[(3-methoxyphenyl)methyl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18083219
1-[4-(4-fluoro-1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 167928961
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
N-[cyclopropyl(phenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55525877
N-[(3-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38652106
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943269
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 55524329
1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 139012522
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[cyclopropyl(phenyl)methyl]acetamide
CID 55524400
N-(dicyclopropylmethyl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 32674724
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51729000

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 86899986) is N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-n2c(C)nnc2SCC(=O)NC(c2ccc(F)cc2)C2CC2)c1.
What is the InChIKey of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WBXOSOPANQYSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-14-25-26-22(27(14)18-4-3-5-19(12-18)29-2)30-13-20(28)24-21(15-6-7-15)16-8-10-17(23)11-9-16/h3-5,8-12,15,21H,6-7,13H2,1-2H3,(H,24,28).
What are the key properties of N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-fluorophenyl)methyl]-2-[[4-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 86899986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).