N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

C21H30N4O4S2 — CID 3274012

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H30N4O4S2/c1-5-24-20(17-8-6-7-9-18(17)29-4)22-23-21(24)30-13-19(26)25(12-15(2)3)16-10-11-31(27,28)14-16/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyGTCGMCRYMDFXES-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.74
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 3274012) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID3274012
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCCn1c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H30N4O4S2/c1-5-24-20(17-8-6-7-9-18(17)29-4)22-23-21(24)30-13-19(26)25(12-15(2)3)16-10-11-31(27,28)14-16/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyGTCGMCRYMDFXES-UHFFFAOYSA-N
XLogP2.74
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 4535681
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42981619
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 41204652
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 8685906
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 41081842
N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 42921244
4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
CID 47095919
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4003906
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 42899195

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 3274012) is N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CCn1c(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1OC.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is GTCGMCRYMDFXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-5-24-20(17-8-6-7-9-18(17)29-4)22-23-21(24)30-13-19(26)25(12-15(2)3)16-10-11-31(27,28)14-16/h6-9,15-16H,5,10-14H2,1-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 466.63 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 3274012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).