7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C41H44ClN5O4S — CID 135791151

IUPAC7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C41H44ClN5O4S/c1-7-49-33-16-12-11-15-32(33)44-38(48)36-26(3)43-39-45-40(52-25-29-13-9-10-14-31(29)42)46-47(39)37(36)28-19-22-34(35(23-28)50-8-2)51-24-27-17-20-30(21-18-27)41(4,5)6/h9-23,37H,7-8,24-25H2,1-6H3,(H,44,48)(H,43,45,46)
InChIKeyCJWLTPJWFSIQIG-UHFFFAOYSA-N
MW738.35 g/mol
LogP9.83
Rot. Bonds13

About 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135791151) has the molecular formula C41H44ClN5O4S and a molecular weight of 738.35 g/mol. Its IUPAC name is 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135791151
Molecular FormulaC41H44ClN5O4S
Molecular Weight738.35 g/mol
Exact Mass737.28
IUPAC Name7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C41H44ClN5O4S/c1-7-49-33-16-12-11-15-32(33)44-38(48)36-26(3)43-39-45-40(52-25-29-13-9-10-14-31(29)42)46-47(39)37(36)28-19-22-34(35(23-28)50-8-2)51-24-27-17-20-30(21-18-27)41(4,5)6/h9-23,37H,7-8,24-25H2,1-6H3,(H,44,48)(H,43,45,46)
InChIKeyCJWLTPJWFSIQIG-UHFFFAOYSA-N
XLogP9.83
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.35
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663569
7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662056
7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791160
7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790692
2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-diethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663568
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664858
7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663475
2-butylsulfanyl-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661906
7-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791123
2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791067
7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135791197
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790974

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135791151) is 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)c(OCC)c1.
What is the InChIKey of 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CJWLTPJWFSIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN5O4S/c1-7-49-33-16-12-11-15-32(33)44-38(48)36-26(3)43-39-45-40(52-25-29-13-9-10-14-31(29)42)46-47(39)37(36)28-19-22-34(35(23-28)50-8-2)51-24-27-17-20-30(21-18-27)41(4,5)6/h9-23,37H,7-8,24-25H2,1-6H3,(H,44,48)(H,43,45,46).
What are the key properties of 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 738.35 g/mol, XLogP of 9.83, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135791151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).