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

C14H18N6OS2 — CID 20939044

IUPAC2-butyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3n[nH]c(CC)n3)nc2s1
InChIInChI=1S/C14H18N6OS2/c1-3-5-6-11-19-20-12(21)7-9(15-14(20)23-11)8-22-13-16-10(4-2)17-18-13/h7H,3-6,8H2,1-2H3,(H,16,17,18)
InChIKeyREAYLXMDCRBEMK-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.47
Rot. Bonds7

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

2-butyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939044) has the molecular formula C14H18N6OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-butyl-7-[(5-ethyl-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-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939044
Molecular FormulaC14H18N6OS2
Molecular Weight350.47 g/mol
Exact Mass350.10
IUPAC Name2-butyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CSc3n[nH]c(CC)n3)nc2s1
InChIInChI=1S/C14H18N6OS2/c1-3-5-6-11-19-20-12(21)7-9(15-14(20)23-11)8-22-13-16-10(4-2)17-18-13/h7H,3-6,8H2,1-2H3,(H,16,17,18)
InChIKeyREAYLXMDCRBEMK-UHFFFAOYSA-N
XLogP2.47
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[(5-ethyl-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-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939044) is 2-butyl-7-[(5-ethyl-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-ethyl-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-ethyl-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(CC)n3)nc2s1.
What is the InChIKey of 2-butyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is REAYLXMDCRBEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS2/c1-3-5-6-11-19-20-12(21)7-9(15-14(20)23-11)8-22-13-16-10(4-2)17-18-13/h7H,3-6,8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-butyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-butyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 350.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).