methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C14H20N4O2S — CID 52686995

IUPACmethyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCCc1c(C)nc2nc(SCC(=O)OC)nn2c1C
InChIInChI=1S/C14H20N4O2S/c1-5-6-7-11-9(2)15-13-16-14(17-18(13)10(11)3)21-8-12(19)20-4/h5-8H2,1-4H3
InChIKeyXVKCQNVGICDXGP-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 52686995) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID52686995
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Namemethyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCCc1c(C)nc2nc(SCC(=O)OC)nn2c1C
InChIInChI=1S/C14H20N4O2S/c1-5-6-7-11-9(2)15-13-16-14(17-18(13)10(11)3)21-8-12(19)20-4/h5-8H2,1-4H3
InChIKeyXVKCQNVGICDXGP-UHFFFAOYSA-N
XLogP2.35
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 52686995) is methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is CCCCc1c(C)nc2nc(SCC(=O)OC)nn2c1C.
What is the InChIKey of methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is XVKCQNVGICDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-5-6-7-11-9(2)15-13-16-14(17-18(13)10(11)3)21-8-12(19)20-4/h5-8H2,1-4H3.
What are the key properties of methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 308.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 52686995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).