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

C12H14N6OS2 — CID 20938968

IUPAC2-methyl-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(C)sc3n2)n[nH]1
InChIInChI=1S/C12H14N6OS2/c1-3-4-9-14-11(16-15-9)20-6-8-5-10(19)18-12(13-8)21-7(2)17-18/h5H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyNORUKLROFOVXJM-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.82
Rot. Bonds5

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

2-methyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938968) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-methyl-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-methyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938968
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name2-methyl-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(C)sc3n2)n[nH]1
InChIInChI=1S/C12H14N6OS2/c1-3-4-9-14-11(16-15-9)20-6-8-5-10(19)18-12(13-8)21-7(2)17-18/h5H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyNORUKLROFOVXJM-UHFFFAOYSA-N
XLogP1.82
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-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-methyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938968) is 2-methyl-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-methyl-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-methyl-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(C)sc3n2)n[nH]1.
What is the InChIKey of 2-methyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NORUKLROFOVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-3-4-9-14-11(16-15-9)20-6-8-5-10(19)18-12(13-8)21-7(2)17-18/h5H,3-4,6H2,1-2H3,(H,14,15,16).
What are the key properties of 2-methyl-7-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-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 322.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-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 20938968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).