2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

C16H13N5OS2 — CID 135426556

IUPAC2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-n1cnnc1SCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H13N5OS2/c1-10-4-2-3-5-12(10)21-9-17-20-16(21)24-8-13-18-11-6-7-23-14(11)15(22)19-13/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyLYKQTBMPMMZKLH-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.17
Rot. Bonds4

About 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135426556) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135426556
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC Name2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-n1cnnc1SCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C16H13N5OS2/c1-10-4-2-3-5-12(10)21-9-17-20-16(21)24-8-13-18-11-6-7-23-14(11)15(22)19-13/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyLYKQTBMPMMZKLH-UHFFFAOYSA-N
XLogP3.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136963146
N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 137303656
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608
2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135714100
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135568913
3-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 35424047
4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 27931128
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135697582
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135993430
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136966533
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135535612
3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 137288234

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135426556) is 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1-n1cnnc1SCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LYKQTBMPMMZKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c1-10-4-2-3-5-12(10)21-9-17-20-16(21)24-8-13-18-11-6-7-23-14(11)15(22)19-13/h2-7,9H,8H2,1H3,(H,18,19,22).
What are the key properties of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 355.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135426556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).