(3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one

C15H20N4O2S — CID 94183643

IUPAC(3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCCCCc1c(C)nc2nc(S[C@H]3CCOC3=O)nn2c1C
InChIInChI=1S/C15H20N4O2S/c1-4-5-6-11-9(2)16-14-17-15(18-19(14)10(11)3)22-12-7-8-21-13(12)20/h12H,4-8H2,1-3H3/t12-/m0/s1
InChIKeySYPYZJZDOGFSJU-LBPRGKRZSA-N
MW320.42 g/mol
LogP2.49
Rot. Bonds5

About (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one

(3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (PubChem CID 94183643) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
PubChem CID94183643
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name(3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one
SMILESCCCCc1c(C)nc2nc(S[C@H]3CCOC3=O)nn2c1C
InChIInChI=1S/C15H20N4O2S/c1-4-5-6-11-9(2)16-14-17-15(18-19(14)10(11)3)22-12-7-8-21-13(12)20/h12H,4-8H2,1-3H3/t12-/m0/s1
InChIKeySYPYZJZDOGFSJU-LBPRGKRZSA-N
XLogP2.49
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one (CID 94183643) is (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is CCCCc1c(C)nc2nc(S[C@H]3CCOC3=O)nn2c1C.
What is the InChIKey of (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
The InChIKey is SYPYZJZDOGFSJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-4-5-6-11-9(2)16-14-17-15(18-19(14)10(11)3)22-12-7-8-21-13(12)20/h12H,4-8H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one?
(3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one has a molecular weight of 320.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 94183643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).