2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C12H14N6OS2 — CID 4966754

IUPAC2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3n[nH]c(N)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H14N6OS2/c1-4-5(2)20-10-7(4)9(19)14-8(15-10)6(3)21-12-16-11(13)17-18-12/h6H,1-3H3,(H,14,15,19)(H3,13,16,17,18)
InChIKeyNVYIVPJVLANXME-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.16
Rot. Bonds3

About 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4966754) has the molecular formula C12H14N6OS2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4966754
Molecular FormulaC12H14N6OS2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3n[nH]c(N)n3)[nH]c(=O)c2c1C
InChIInChI=1S/C12H14N6OS2/c1-4-5(2)20-10-7(4)9(19)14-8(15-10)6(3)21-12-16-11(13)17-18-12/h6H,1-3H3,(H,14,15,19)(H3,13,16,17,18)
InChIKeyNVYIVPJVLANXME-UHFFFAOYSA-N
XLogP2.16
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 4966754) is 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)Sc3n[nH]c(N)n3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NVYIVPJVLANXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS2/c1-4-5(2)20-10-7(4)9(19)14-8(15-10)6(3)21-12-16-11(13)17-18-12/h6H,1-3H3,(H,14,15,19)(H3,13,16,17,18).
What are the key properties of 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 322.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4966754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).