2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one

C12H11N5OS3 — CID 135676990

IUPAC2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCSc1nc(CSc2n[nH]c(-c3cccs3)n2)cc(=O)[nH]1
InChIInChI=1S/C12H11N5OS3/c1-19-11-13-7(5-9(18)14-11)6-21-12-15-10(16-17-12)8-3-2-4-20-8/h2-5H,6H2,1H3,(H,13,14,18)(H,15,16,17)
InChIKeyIPIXQHYMEAUPGH-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.63
Rot. Bonds5

About 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one

2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135676990) has the molecular formula C12H11N5OS3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID135676990
Molecular FormulaC12H11N5OS3
Molecular Weight337.46 g/mol
Exact Mass337.01
IUPAC Name2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCSc1nc(CSc2n[nH]c(-c3cccs3)n2)cc(=O)[nH]1
InChIInChI=1S/C12H11N5OS3/c1-19-11-13-7(5-9(18)14-11)6-21-12-15-10(16-17-12)8-3-2-4-20-8/h2-5H,6H2,1H3,(H,13,14,18)(H,15,16,17)
InChIKeyIPIXQHYMEAUPGH-UHFFFAOYSA-N
XLogP2.63
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 56808787
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
3-[(3-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857275
3-[(2-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857218
4-propyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135763428
8-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 51140067
2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 7857274
3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 75415148
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 55631629
N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 9220646
4-propyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135794492

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135676990) is 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one is CSc1nc(CSc2n[nH]c(-c3cccs3)n2)cc(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is IPIXQHYMEAUPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS3/c1-19-11-13-7(5-9(18)14-11)6-21-12-15-10(16-17-12)8-3-2-4-20-8/h2-5H,6H2,1H3,(H,13,14,18)(H,15,16,17).
What are the key properties of 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 337.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135676990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).