7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C12H13N5OS2 — CID 17438997

IUPAC7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc(SCc2cc(=O)n3c(C)csc3n2)n[nH]1
InChIInChI=1S/C12H13N5OS2/c1-3-9-14-11(16-15-9)19-6-8-4-10(18)17-7(2)5-20-12(17)13-8/h4-5H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyKEGCHILCCNTNBN-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.04
Rot. Bonds4

About 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 17438997) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID17438997
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC Name7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc(SCc2cc(=O)n3c(C)csc3n2)n[nH]1
InChIInChI=1S/C12H13N5OS2/c1-3-9-14-11(16-15-9)19-6-8-4-10(18)17-7(2)5-20-12(17)13-8/h4-5H,3,6H2,1-2H3,(H,14,15,16)
InChIKeyKEGCHILCCNTNBN-UHFFFAOYSA-N
XLogP2.04
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 17438997) is 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCc1nc(SCc2cc(=O)n3c(C)csc3n2)n[nH]1.
What is the InChIKey of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KEGCHILCCNTNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS2/c1-3-9-14-11(16-15-9)19-6-8-4-10(18)17-7(2)5-20-12(17)13-8/h4-5H,3,6H2,1-2H3,(H,14,15,16).
What are the key properties of 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 307.40 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 17438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).