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

C12H14N6OS2 — CID 20938983

IUPAC7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(C(C)C)sc3n2)n[nH]1
InChIInChI=1S/C12H14N6OS2/c1-6(2)10-17-18-9(19)4-8(14-12(18)21-10)5-20-11-13-7(3)15-16-11/h4,6H,5H2,1-3H3,(H,13,15,16)
InChIKeyXSCOWEBXWBXMHY-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.99
Rot. Bonds4

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

7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938983) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938983
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nc(SCc2cc(=O)n3nc(C(C)C)sc3n2)n[nH]1
InChIInChI=1S/C12H14N6OS2/c1-6(2)10-17-18-9(19)4-8(14-12(18)21-10)5-20-11-13-7(3)15-16-11/h4,6H,5H2,1-3H3,(H,13,15,16)
InChIKeyXSCOWEBXWBXMHY-UHFFFAOYSA-N
XLogP1.99
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938983) is 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nc(SCc2cc(=O)n3nc(C(C)C)sc3n2)n[nH]1.
What is the InChIKey of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XSCOWEBXWBXMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-6(2)10-17-18-9(19)4-8(14-12(18)21-10)5-20-11-13-7(3)15-16-11/h4,6H,5H2,1-3H3,(H,13,15,16).
What are the key properties of 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 322.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).