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

C12H14N6OS2 — CID 20939004

IUPAC2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc(SCc2cc(=O)n3nc(CC)sc3n2)n[nH]1
InChIInChI=1S/C12H14N6OS2/c1-3-8-14-11(16-15-8)20-6-7-5-10(19)18-12(13-7)21-9(4-2)17-18/h5H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyQUXDCQNJTHOWND-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.69
Rot. Bonds5

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

2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939004) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939004
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nc(SCc2cc(=O)n3nc(CC)sc3n2)n[nH]1
InChIInChI=1S/C12H14N6OS2/c1-3-8-14-11(16-15-8)20-6-7-5-10(19)18-12(13-7)21-9(4-2)17-18/h5H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyQUXDCQNJTHOWND-UHFFFAOYSA-N
XLogP1.69
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17438997
2-{[(5-Ethyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-6,7,8,9-tetrahydro-4H-pyrimido[2,1-B][1,3]benzothiazol-4-one
CID 20939147
2-cyclopropyl-7-((5-methyl-4H-1,2,4-triazol-3-ylthio)methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 45481573
7-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 7631137
7-{[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938967
2-Methyl-7-{[(5-propyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20938968
7-{[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-2-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938969
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938983
7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938986
2-ethyl-7-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939003
2-Ethyl-7-{[(5-propyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20939005
7-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939006

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939004) is 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nc(SCc2cc(=O)n3nc(CC)sc3n2)n[nH]1.
What is the InChIKey of 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QUXDCQNJTHOWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-3-8-14-11(16-15-8)20-6-7-5-10(19)18-12(13-7)21-9(4-2)17-18/h5H,3-4,6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 322.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).