4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one

C15H17N5OS2 — CID 136833006

IUPAC4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)Sc2nnc(Cc3cccs3)n2C)n1
InChIInChI=1S/C15H17N5OS2/c1-9-7-13(21)17-14(16-9)10(2)23-15-19-18-12(20(15)3)8-11-5-4-6-22-11/h4-7,10H,8H2,1-3H3,(H,16,17,21)/t10-/m0/s1
InChIKeyIRQBFZKHOYPEHF-JTQLQIEISA-N
MW347.47 g/mol
LogP2.71
Rot. Bonds5

About 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one

4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one (PubChem CID 136833006) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one
PubChem CID136833006
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC Name4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)Sc2nnc(Cc3cccs3)n2C)n1
InChIInChI=1S/C15H17N5OS2/c1-9-7-13(21)17-14(16-9)10(2)23-15-19-18-12(20(15)3)8-11-5-4-6-22-11/h4-7,10H,8H2,1-3H3,(H,16,17,21)/t10-/m0/s1
InChIKeyIRQBFZKHOYPEHF-JTQLQIEISA-N
XLogP2.71
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-2-[1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16511446
(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7742536
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
3-cyclopropyl-5-[(1R)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477570
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8881609
3-cyclopropyl-5-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477569
N-carbamoyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16511422
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180
2-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135706288
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
2-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454297
3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 151395888

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one (CID 136833006) is 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@H](C)Sc2nnc(Cc3cccs3)n2C)n1.
What is the InChIKey of 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one?
The InChIKey is IRQBFZKHOYPEHF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-9-7-13(21)17-14(16-9)10(2)23-15-19-18-12(20(15)3)8-11-5-4-6-22-11/h4-7,10H,8H2,1-3H3,(H,16,17,21)/t10-/m0/s1.
What are the key properties of 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one?
4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one has a molecular weight of 347.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136833006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).