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

C27H22Cl2N4O2S — CID 135670676

IUPACethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccc(Cl)cc3)nn2C1c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N4O2S/c1-2-35-25(34)22-23(18-6-4-3-5-7-18)30-26-31-27(36-16-17-8-12-20(28)13-9-17)32-33(26)24(22)19-10-14-21(29)15-11-19/h3-15,24H,2,16H2,1H3,(H,30,31,32)
InChIKeyVIUXYIHHPNWESL-UHFFFAOYSA-N
MW537.47 g/mol
LogP6.87
Rot. Bonds7

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

ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135670676) has the molecular formula C27H22Cl2N4O2S and a molecular weight of 537.47 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135670676
Molecular FormulaC27H22Cl2N4O2S
Molecular Weight537.47 g/mol
Exact Mass536.08
IUPAC Nameethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccc(Cl)cc3)nn2C1c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N4O2S/c1-2-35-25(34)22-23(18-6-4-3-5-7-18)30-26-31-27(36-16-17-8-12-20(28)13-9-17)32-33(26)24(22)19-10-14-21(29)15-11-19/h3-15,24H,2,16H2,1H3,(H,30,31,32)
InChIKeyVIUXYIHHPNWESL-UHFFFAOYSA-N
XLogP6.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (7S)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135878559
ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824338
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3503944
ethyl 7-(4-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572861
ethyl 4-[[2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 135936466
ethyl (7R)-7-(4-bromophenyl)-5-methyl-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136900007
ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930743
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4604446
ethyl 2-benzylsulfanyl-7-(3,5-difluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4887247

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135670676) is ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccc(Cl)cc3)nn2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VIUXYIHHPNWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O2S/c1-2-35-25(34)22-23(18-6-4-3-5-7-18)30-26-31-27(36-16-17-8-12-20(28)13-9-17)32-33(26)24(22)19-10-14-21(29)15-11-19/h3-15,24H,2,16H2,1H3,(H,30,31,32).
What are the key properties of ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 537.47 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135670676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).