4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

C14H23N5O2S — CID 97306167

IUPAC4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCS[C@@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@@H]1N1CCCC1
InChIInChI=1S/C14H23N5O2S/c1-16-10-15-19(14(16)21)9-13(20)18-7-11(12(8-18)22-2)17-5-3-4-6-17/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyWQBURYOWKFOYOA-NWDGAFQWSA-N
MW325.44 g/mol
LogP-0.38
Rot. Bonds4

About 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (PubChem CID 97306167) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
PubChem CID97306167
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCS[C@@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@@H]1N1CCCC1
InChIInChI=1S/C14H23N5O2S/c1-16-10-15-19(14(16)21)9-13(20)18-7-11(12(8-18)22-2)17-5-3-4-6-17/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyWQBURYOWKFOYOA-NWDGAFQWSA-N
XLogP-0.38
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (CID 97306167) is 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is CS[C@@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@@H]1N1CCCC1.
What is the InChIKey of 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The InChIKey is WQBURYOWKFOYOA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-16-10-15-19(14(16)21)9-13(20)18-7-11(12(8-18)22-2)17-5-3-4-6-17/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one has a molecular weight of 325.44 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(3R,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 97306167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).