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

C10H11N4O2S- — CID 3514682

IUPAC2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCc1nc2nc(SCC(=O)[O-])nn2c(C)c1C
InChIInChI=1S/C10H12N4O2S/c1-5-6(2)11-9-12-10(17-4-8(15)16)13-14(9)7(5)3/h4H2,1-3H3,(H,15,16)/p-1
InChIKeyOBUZLFLTEXLIEE-UHFFFAOYSA-M
MW251.29 g/mol
LogP-0.11
Rot. Bonds3

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

2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 3514682) has the molecular formula C10H11N4O2S- and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID3514682
Molecular FormulaC10H11N4O2S-
Molecular Weight251.29 g/mol
Exact Mass251.06
IUPAC Name2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCc1nc2nc(SCC(=O)[O-])nn2c(C)c1C
InChIInChI=1S/C10H12N4O2S/c1-5-6(2)11-9-12-10(17-4-8(15)16)13-14(9)7(5)3/h4H2,1-3H3,(H,15,16)/p-1
InChIKeyOBUZLFLTEXLIEE-UHFFFAOYSA-M
XLogP-0.11
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 714428
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CID 10060021
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CID 2320566
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CID 672041
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CID 755823
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CID 3606535
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CID 4400251
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CID 16783002
CID 16783002

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 3514682) is 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is Cc1nc2nc(SCC(=O)[O-])nn2c(C)c1C.
What is the InChIKey of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is OBUZLFLTEXLIEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N4O2S/c1-5-6(2)11-9-12-10(17-4-8(15)16)13-14(9)7(5)3/h4H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 251.29 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 3514682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).