2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C21H28N4O3S2 — CID 17405774

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)C(C)Sc1nnc(C2CC2)n1Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O3S2/c1-3-24(18-11-12-30(27,28)14-18)20(26)15(2)29-21-23-22-19(17-9-10-17)25(21)13-16-7-5-4-6-8-16/h4-8,15,17-18H,3,9-14H2,1-2H3
InChIKeyOYFUPFMAOXSOPO-UHFFFAOYSA-N
MW448.61 g/mol
LogP2.72
Rot. Bonds8

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 17405774) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID17405774
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)C(C)Sc1nnc(C2CC2)n1Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N4O3S2/c1-3-24(18-11-12-30(27,28)14-18)20(26)15(2)29-21-23-22-19(17-9-10-17)25(21)13-16-7-5-4-6-8-16/h4-8,15,17-18H,3,9-14H2,1-2H3
InChIKeyOYFUPFMAOXSOPO-UHFFFAOYSA-N
XLogP2.72
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378229
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378231
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9378221
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939476
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41227949
(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 27961435
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 41096835
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7442738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 17405774) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(C(=O)C(C)Sc1nnc(C2CC2)n1Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is OYFUPFMAOXSOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-3-24(18-11-12-30(27,28)14-18)20(26)15(2)29-21-23-22-19(17-9-10-17)25(21)13-16-7-5-4-6-8-16/h4-8,15,17-18H,3,9-14H2,1-2H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 448.61 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 17405774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).