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

C13H16N6OS2 — CID 20939005

IUPAC2-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nc(SCc2cc(=O)n3nc(CC)sc3n2)n[nH]1
InChIInChI=1S/C13H16N6OS2/c1-3-5-9-15-12(17-16-9)21-7-8-6-11(20)19-13(14-8)22-10(4-2)18-19/h6H,3-5,7H2,1-2H3,(H,15,16,17)
InChIKeyPWUUWAKEYVJXHP-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.08
Rot. Bonds6

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

2-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939005) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-ethyl-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-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939005
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC Name2-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nc(SCc2cc(=O)n3nc(CC)sc3n2)n[nH]1
InChIInChI=1S/C13H16N6OS2/c1-3-5-9-15-12(17-16-9)21-7-8-6-11(20)19-13(14-8)22-10(4-2)18-19/h6H,3-5,7H2,1-2H3,(H,15,16,17)
InChIKeyPWUUWAKEYVJXHP-UHFFFAOYSA-N
XLogP2.08
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-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-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939005) is 2-ethyl-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-ethyl-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-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1nc(SCc2cc(=O)n3nc(CC)sc3n2)n[nH]1.
What is the InChIKey of 2-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PWUUWAKEYVJXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c1-3-5-9-15-12(17-16-9)21-7-8-6-11(20)19-13(14-8)22-10(4-2)18-19/h6H,3-5,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-ethyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-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 336.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-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 20939005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).