2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C13H14N6OS2 — CID 2568472

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n[nH]1
InChIInChI=1S/C13H14N6OS2/c14-12-17-13(19-18-12)21-5-8-15-10(20)9-6-3-1-2-4-7(6)22-11(9)16-8/h1-5H2,(H,15,16,20)(H3,14,17,18,19)
InChIKeyZYVXDUOVOJLWPZ-UHFFFAOYSA-N
MW334.43 g/mol
LogP1.86
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2568472) has the molecular formula C13H14N6OS2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2568472
Molecular FormulaC13H14N6OS2
Molecular Weight334.43 g/mol
Exact Mass334.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n[nH]1
InChIInChI=1S/C13H14N6OS2/c14-12-17-13(19-18-12)21-5-8-15-10(20)9-6-3-1-2-4-7(6)22-11(9)16-8/h1-5H2,(H,15,16,20)(H3,14,17,18,19)
InChIKeyZYVXDUOVOJLWPZ-UHFFFAOYSA-N
XLogP1.86
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2568472) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nc1nc(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZYVXDUOVOJLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS2/c14-12-17-13(19-18-12)21-5-8-15-10(20)9-6-3-1-2-4-7(6)22-11(9)16-8/h1-5H2,(H,15,16,20)(H3,14,17,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 334.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2568472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).