2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C21H21N5O2S — CID 33367434

IUPAC2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)Nc3ccccc3)nnc2C2CC2)c1
InChIInChI=1S/C21H21N5O2S/c1-14(27)22-17-8-5-9-18(12-17)26-20(15-10-11-15)24-25-21(26)29-13-19(28)23-16-6-3-2-4-7-16/h2-9,12,15H,10-11,13H2,1H3,(H,22,27)(H,23,28)
InChIKeyFRYZVWPGRNSAQW-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.83
Rot. Bonds7

About 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 33367434) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID33367434
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)Nc3ccccc3)nnc2C2CC2)c1
InChIInChI=1S/C21H21N5O2S/c1-14(27)22-17-8-5-9-18(12-17)26-20(15-10-11-15)24-25-21(26)29-13-19(28)23-16-6-3-2-4-7-16/h2-9,12,15H,10-11,13H2,1H3,(H,22,27)(H,23,28)
InChIKeyFRYZVWPGRNSAQW-UHFFFAOYSA-N
XLogP3.83
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 30862925
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 46673597
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 33368816
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 46594038
4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46594011
N-[3-[3-cyclopropyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33375180
N-[3-[3-cyclopropyl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30863025
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 33368720
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
N-[3-[3-cyclopropyl-5-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33369260

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 33367434) is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC(=O)Nc1cccc(-n2c(SCC(=O)Nc3ccccc3)nnc2C2CC2)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is FRYZVWPGRNSAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14(27)22-17-8-5-9-18(12-17)26-20(15-10-11-15)24-25-21(26)29-13-19(28)23-16-6-3-2-4-7-16/h2-9,12,15H,10-11,13H2,1H3,(H,22,27)(H,23,28).
What are the key properties of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 407.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 33367434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).