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

C19H15ClN4O2 — CID 137118216

IUPACmethyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccccc1
InChIInChI=1S/C19H15ClN4O2/c1-26-18(25)15-16(12-7-9-14(20)10-8-12)23-19-21-11-22-24(19)17(15)13-5-3-2-4-6-13/h2-11,17H,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyIRMZZIILFPVGDM-QGZVFWFLSA-N
MW366.81 g/mol
LogP3.53
Rot. Bonds3

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

methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137118216) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137118216
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Namemethyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccccc1
InChIInChI=1S/C19H15ClN4O2/c1-26-18(25)15-16(12-7-9-14(20)10-8-12)23-19-21-11-22-24(19)17(15)13-5-3-2-4-6-13/h2-11,17H,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyIRMZZIILFPVGDM-QGZVFWFLSA-N
XLogP3.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374
methyl (7S)-5-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118246
methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118260
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
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1258845
methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137066721
[(7R)-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-phenylmethanone
CID 136750746
4-[(7S)-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 725556
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675
5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4284560

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137118216) is methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is IRMZZIILFPVGDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c1-26-18(25)15-16(12-7-9-14(20)10-8-12)23-19-21-11-22-24(19)17(15)13-5-3-2-4-6-13/h2-11,17H,1H3,(H,21,22,23)/t17-/m1/s1.
What are the key properties of methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 366.81 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137118216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).