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

C11H10N6O3S — CID 60519360

IUPAC5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3cnc([N+](=O)[O-])n3)[nH]c(=O)c2c1C
InChIInChI=1S/C11H10N6O3S/c1-5-6(2)21-10-8(5)9(18)13-7(14-10)3-16-4-12-11(15-16)17(19)20/h4H,3H2,1-2H3,(H,13,14,18)
InChIKeyYSQBXAZUVRMDCF-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.15
Rot. Bonds3

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

5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60519360) has the molecular formula C11H10N6O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60519360
Molecular FormulaC11H10N6O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Cn3cnc([N+](=O)[O-])n3)[nH]c(=O)c2c1C
InChIInChI=1S/C11H10N6O3S/c1-5-6(2)21-10-8(5)9(18)13-7(14-10)3-16-4-12-11(15-16)17(19)20/h4H,3H2,1-2H3,(H,13,14,18)
InChIKeyYSQBXAZUVRMDCF-UHFFFAOYSA-N
XLogP1.15
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 54910158
5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52673877
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
5,6-dimethyl-2-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 167927036
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
5,6-dimethyl-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2368549

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 60519360) is 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Cn3cnc([N+](=O)[O-])n3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YSQBXAZUVRMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O3S/c1-5-6(2)21-10-8(5)9(18)13-7(14-10)3-16-4-12-11(15-16)17(19)20/h4H,3H2,1-2H3,(H,13,14,18).
What are the key properties of 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60519360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).