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

C23H19FN4O2S — CID 30662921

IUPAC2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C23H19FN4O2S/c1-30-20-9-5-6-18(14-20)25-21(29)15-31-23-27-26-22(16-10-12-17(24)13-11-16)28(23)19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,25,29)
InChIKeySKRCDXDIONOHFO-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.81
Rot. Bonds7

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

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 30662921) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID30662921
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C23H19FN4O2S/c1-30-20-9-5-6-18(14-20)25-21(29)15-31-23-27-26-22(16-10-12-17(24)13-11-16)28(23)19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,25,29)
InChIKeySKRCDXDIONOHFO-UHFFFAOYSA-N
XLogP4.81
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3939375
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4035501
2-[[4-(3-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 43812885
3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31490570
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1005559
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4042404
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30599192
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042704

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 30662921) is 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is SKRCDXDIONOHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-30-20-9-5-6-18(14-20)25-21(29)15-31-23-27-26-22(16-10-12-17(24)13-11-16)28(23)19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 434.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 30662921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).