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

C11H16N4O2S2 — CID 9389995

IUPAC(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CSc1nnc([C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H16N4O2S2/c1-8(5-12)6-18-11-14-13-10(15(11)2)9-3-4-19(16,17)7-9/h8-9H,3-4,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDLIDCMGPQPYSTN-IUCAKERBSA-N
MW300.41 g/mol
LogP0.97
Rot. Bonds4

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

(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile (PubChem CID 9389995) has the molecular formula C11H16N4O2S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
PubChem CID9389995
Molecular FormulaC11H16N4O2S2
Molecular Weight300.41 g/mol
Exact Mass300.07
IUPAC Name(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CSc1nnc([C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H16N4O2S2/c1-8(5-12)6-18-11-14-13-10(15(11)2)9-3-4-19(16,17)7-9/h8-9H,3-4,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDLIDCMGPQPYSTN-IUCAKERBSA-N
XLogP0.97
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 9389439
(2S)-3-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9379807
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724
(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol
CID 39972938
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9390191
3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 46596642
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46659895
3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17469740
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46659735
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46659881
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46672958

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile (CID 9389995) is (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile is C[C@@H](C#N)CSc1nnc([C@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
The InChIKey is DLIDCMGPQPYSTN-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16N4O2S2/c1-8(5-12)6-18-11-14-13-10(15(11)2)9-3-4-19(16,17)7-9/h8-9H,3-4,6-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile?
(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile has a molecular weight of 300.41 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile is sourced from PubChem (CID 9389995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).