ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H15ClN4O2S — CID 2421303

IUPACethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2nc(=S)[nH]n2[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C15H15ClN4O2S/c1-3-22-13(21)11-8(2)17-14-18-15(23)19-20(14)12(11)9-4-6-10(16)7-5-9/h4-7,11-12H,2-3H2,1H3,(H2,17,18,19,23)/t11-,12+/m0/s1
InChIKeyQCBDNLOLWCBFIK-NWDGAFQWSA-N
MW350.83 g/mol
LogP3.30
Rot. Bonds3

About ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2421303) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2421303
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Nameethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2nc(=S)[nH]n2[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C15H15ClN4O2S/c1-3-22-13(21)11-8(2)17-14-18-15(23)19-20(14)12(11)9-4-6-10(16)7-5-9/h4-7,11-12H,2-3H2,1H3,(H2,17,18,19,23)/t11-,12+/m0/s1
InChIKeyQCBDNLOLWCBFIK-NWDGAFQWSA-N
XLogP3.30
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2142069
ethyl (3S,4S)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135906122
ethyl 5-methylidene-7-quinolin-6-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4199865
ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4113458
ethyl 1-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-sulfanylidenepyrimidine-5-carboxylate
CID 174680748
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl (4R,5S)-4-(4-chlorophenyl)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825444
ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2095796
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
ethyl (3S,4S)-4-(4-chlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160330
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849

Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2421303) is ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=C1Nc2nc(=S)[nH]n2[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QCBDNLOLWCBFIK-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-3-22-13(21)11-8(2)17-14-18-15(23)19-20(14)12(11)9-4-6-10(16)7-5-9/h4-7,11-12H,2-3H2,1H3,(H2,17,18,19,23)/t11-,12+/m0/s1.
What are the key properties of ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2421303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).