(2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C12H20N4O3S — CID 9376176

IUPAC(2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(=O)n1C[C@@H]1CCCO1)C(=O)N(C)C
InChIInChI=1S/C12H20N4O3S/c1-8(10(17)15(2)3)20-12-14-13-11(18)16(12)7-9-5-4-6-19-9/h8-9H,4-7H2,1-3H3,(H,13,18)/t8-,9+/m1/s1
InChIKeyRXEODYIIILBBDQ-BDAKNGLRSA-N
MW300.38 g/mol
LogP0.32
Rot. Bonds5

About (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 9376176) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID9376176
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(=O)n1C[C@@H]1CCCO1)C(=O)N(C)C
InChIInChI=1S/C12H20N4O3S/c1-8(10(17)15(2)3)20-12-14-13-11(18)16(12)7-9-5-4-6-19-9/h8-9H,4-7H2,1-3H3,(H,13,18)/t8-,9+/m1/s1
InChIKeyRXEODYIIILBBDQ-BDAKNGLRSA-N
XLogP0.32
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 9376176) is (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1n[nH]c(=O)n1C[C@@H]1CCCO1)C(=O)N(C)C.
What is the InChIKey of (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RXEODYIIILBBDQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8(10(17)15(2)3)20-12-14-13-11(18)16(12)7-9-5-4-6-19-9/h8-9H,4-7H2,1-3H3,(H,13,18)/t8-,9+/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 300.38 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 9376176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).