(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide

C14H24N4O3S2 — CID 9379856

IUPAC(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C14H24N4O3S2/c1-4-6-15-13(19)10(2)22-14-17-16-12(18(14)3)8-11-5-7-23(20,21)9-11/h10-11H,4-9H2,1-3H3,(H,15,19)/t10-,11-/m1/s1
InChIKeyOHJSNYVNKLTZSE-GHMZBOCLSA-N
MW360.51 g/mol
LogP0.80
Rot. Bonds7

About (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide

(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (PubChem CID 9379856) has the molecular formula C14H24N4O3S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
PubChem CID9379856
Molecular FormulaC14H24N4O3S2
Molecular Weight360.51 g/mol
Exact Mass360.13
IUPAC Name(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C14H24N4O3S2/c1-4-6-15-13(19)10(2)22-14-17-16-12(18(14)3)8-11-5-7-23(20,21)9-11/h10-11H,4-9H2,1-3H3,(H,15,19)/t10-,11-/m1/s1
InChIKeyOHJSNYVNKLTZSE-GHMZBOCLSA-N
XLogP0.80
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9379788
N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46627067
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9390191
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46672192
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46627366
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41249398
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
(2S)-3-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9379807
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 27989887
(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 9379407
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (CID 9379856) is (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is CCCNC(=O)[C@@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The InChIKey is OHJSNYVNKLTZSE-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H24N4O3S2/c1-4-6-15-13(19)10(2)22-14-17-16-12(18(14)3)8-11-5-7-23(20,21)9-11/h10-11H,4-9H2,1-3H3,(H,15,19)/t10-,11-/m1/s1.
What are the key properties of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide has a molecular weight of 360.51 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is sourced from PubChem (CID 9379856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).