N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

C18H20N6O3S — CID 33373122

IUPACN-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)N3CCNC3=O)nnc2C2CC2)c1
InChIInChI=1S/C18H20N6O3S/c1-11(25)20-13-3-2-4-14(9-13)24-16(12-5-6-12)21-22-18(24)28-10-15(26)23-8-7-19-17(23)27/h2-4,9,12H,5-8,10H2,1H3,(H,19,27)(H,20,25)
InChIKeyWENNLWGMYLYKOC-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.75
Rot. Bonds6

About N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 33373122) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID33373122
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC NameN-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)N3CCNC3=O)nnc2C2CC2)c1
InChIInChI=1S/C18H20N6O3S/c1-11(25)20-13-3-2-4-14(9-13)24-16(12-5-6-12)21-22-18(24)28-10-15(26)23-8-7-19-17(23)27/h2-4,9,12H,5-8,10H2,1H3,(H,19,27)(H,20,25)
InChIKeyWENNLWGMYLYKOC-UHFFFAOYSA-N
XLogP1.75
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
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
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
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 46673597
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-(4-methylcyclohexyl)acetamide
CID 46594038
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
N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30862868
4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46594011

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide (CID 33373122) is N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(SCC(=O)N3CCNC3=O)nnc2C2CC2)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is WENNLWGMYLYKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-11(25)20-13-3-2-4-14(9-13)24-16(12-5-6-12)21-22-18(24)28-10-15(26)23-8-7-19-17(23)27/h2-4,9,12H,5-8,10H2,1H3,(H,19,27)(H,20,25).
What are the key properties of N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 33373122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).