methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H13Cl3N4O2 — CID 137118246

IUPACmethyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N4O2/c1-28-18(27)15-16(10-2-4-11(20)5-3-10)25-19-23-9-24-26(19)17(15)13-7-6-12(21)8-14(13)22/h2-9,17H,1H3,(H,23,24,25)/t17-/m1/s1
InChIKeyGVAYKUYEZRNPSI-QGZVFWFLSA-N
MW435.70 g/mol
LogP4.84
Rot. Bonds3

About methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137118246) has the molecular formula C19H13Cl3N4O2 and a molecular weight of 435.70 g/mol. Its IUPAC name is methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137118246
Molecular FormulaC19H13Cl3N4O2
Molecular Weight435.70 g/mol
Exact Mass434.01
IUPAC Namemethyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N4O2/c1-28-18(27)15-16(10-2-4-11(20)5-3-10)25-19-23-9-24-26(19)17(15)13-7-6-12(21)8-14(13)22/h2-9,17H,1H3,(H,23,24,25)/t17-/m1/s1
InChIKeyGVAYKUYEZRNPSI-QGZVFWFLSA-N
XLogP4.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.70
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675
methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118216
1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135573972
7-(2,4-dichlorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805068
(7R)-7-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992432
(7S)-7-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992431
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147
methyl (7R)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135744345
methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118230
ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374
methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136676095
methyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693978

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137118246) is methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GVAYKUYEZRNPSI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H13Cl3N4O2/c1-28-18(27)15-16(10-2-4-11(20)5-3-10)25-19-23-9-24-26(19)17(15)13-7-6-12(21)8-14(13)22/h2-9,17H,1H3,(H,23,24,25)/t17-/m1/s1.
What are the key properties of methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 435.70 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137118246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).