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

C12H14N6OS2 — CID 20939033

IUPAC2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C12H14N6OS2/c1-2-3-4-9-17-18-10(19)5-8(15-12(18)21-9)6-20-11-13-7-14-16-11/h5,7H,2-4,6H2,1H3,(H,13,14,16)
InChIKeyFBOBLUATDWXCPO-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.90
Rot. Bonds6

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

2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939033) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939033
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1
InChIInChI=1S/C12H14N6OS2/c1-2-3-4-9-17-18-10(19)5-8(15-12(18)21-9)6-20-11-13-7-14-16-11/h5,7H,2-4,6H2,1H3,(H,13,14,16)
InChIKeyFBOBLUATDWXCPO-UHFFFAOYSA-N
XLogP1.90
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939033) is 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCc1nn2c(=O)cc(CSc3ncn[nH]3)nc2s1.
What is the InChIKey of 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FBOBLUATDWXCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-2-3-4-9-17-18-10(19)5-8(15-12(18)21-9)6-20-11-13-7-14-16-11/h5,7H,2-4,6H2,1H3,(H,13,14,16).
What are the key properties of 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 322.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).