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

C13H16N6OS2 — CID 20939023

IUPAC2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(CC(C)C)sc3n2)n[nH]1
InChIInChI=1S/C13H16N6OS2/c1-7(2)4-10-18-19-11(20)5-9(15-13(19)22-10)6-21-12-14-8(3)16-17-12/h5,7H,4,6H2,1-3H3,(H,14,16,17)
InChIKeyFYXVPRCBZQXBJC-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.07
Rot. Bonds5

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

2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939023) has the molecular formula C13H16N6OS2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939023
Molecular FormulaC13H16N6OS2
Molecular Weight336.45 g/mol
Exact Mass336.08
IUPAC Name2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(CC(C)C)sc3n2)n[nH]1
InChIInChI=1S/C13H16N6OS2/c1-7(2)4-10-18-19-11(20)5-9(15-13(19)22-10)6-21-12-14-8(3)16-17-12/h5,7H,4,6H2,1-3H3,(H,14,16,17)
InChIKeyFYXVPRCBZQXBJC-UHFFFAOYSA-N
XLogP2.07
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939023) is 2-(2-methylpropyl)-7-[(5-methyl-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-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nc(SCc2cc(=O)n3nc(CC(C)C)sc3n2)n[nH]1.
What is the InChIKey of 2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FYXVPRCBZQXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS2/c1-7(2)4-10-18-19-11(20)5-9(15-13(19)22-10)6-21-12-14-8(3)16-17-12/h5,7H,4,6H2,1-3H3,(H,14,16,17).
What are the key properties of 2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-methylpropyl)-7-[(5-methyl-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 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).