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

C15H20N6OS2 — CID 20939045

IUPAC2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3n[nH]c(CCC)n3)nc2s1
InChIInChI=1S/C15H20N6OS2/c1-3-5-7-12-20-21-13(22)8-10(16-15(21)24-12)9-23-14-17-11(6-4-2)18-19-14/h8H,3-7,9H2,1-2H3,(H,17,18,19)
InChIKeyARFMTWDZYWNERD-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.86
Rot. Bonds8

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

2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939045) has the molecular formula C15H20N6OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939045
Molecular FormulaC15H20N6OS2
Molecular Weight364.50 g/mol
Exact Mass364.11
IUPAC Name2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3n[nH]c(CCC)n3)nc2s1
InChIInChI=1S/C15H20N6OS2/c1-3-5-7-12-20-21-13(22)8-10(16-15(21)24-12)9-23-14-17-11(6-4-2)18-19-14/h8H,3-7,9H2,1-2H3,(H,17,18,19)
InChIKeyARFMTWDZYWNERD-UHFFFAOYSA-N
XLogP2.86
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.86
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-methyl-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 20939146
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-{[(5-Propyl-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 20939148
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939045) is 2-butyl-7-[(5-propyl-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-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCc1nn2c(=O)cc(CSc3n[nH]c(CCC)n3)nc2s1.
What is the InChIKey of 2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ARFMTWDZYWNERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS2/c1-3-5-7-12-20-21-13(22)8-10(16-15(21)24-12)9-23-14-17-11(6-4-2)18-19-14/h8H,3-7,9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 364.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).