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

C15H20N6OS2 — CID 20939025

IUPAC2-(2-methylpropyl)-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(C)C)sc3n2)n[nH]1
InChIInChI=1S/C15H20N6OS2/c1-4-5-11-17-14(19-18-11)23-8-10-7-13(22)21-15(16-10)24-12(20-21)6-9(2)3/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)
InChIKeyMHVAFTFSSPODJZ-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.71
Rot. Bonds7

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

2-(2-methylpropyl)-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939025) has the molecular formula C15H20N6OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-(2-methylpropyl)-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-(2-methylpropyl)-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939025
Molecular FormulaC15H20N6OS2
Molecular Weight364.50 g/mol
Exact Mass364.11
IUPAC Name2-(2-methylpropyl)-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(C)C)sc3n2)n[nH]1
InChIInChI=1S/C15H20N6OS2/c1-4-5-11-17-14(19-18-11)23-8-10-7-13(22)21-15(16-10)24-12(20-21)6-9(2)3/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)
InChIKeyMHVAFTFSSPODJZ-UHFFFAOYSA-N
XLogP2.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.71
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-propyl-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-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939025) is 2-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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(C)C)sc3n2)n[nH]1.
What is the InChIKey of 2-(2-methylpropyl)-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MHVAFTFSSPODJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS2/c1-4-5-11-17-14(19-18-11)23-8-10-7-13(22)21-15(16-10)24-12(20-21)6-9(2)3/h7,9H,4-6,8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(2-methylpropyl)-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-methylpropyl)-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 2.71, 7 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-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).