7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H28Cl2FN5O2S — CID 135793634

IUPAC7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2cccc(OCc3ccc(Cl)cc3Cl)c2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C34H28Cl2FN5O2S/c1-20-7-5-10-26(15-20)39-32(43)30-21(2)38-33-40-34(45-19-24-8-3-4-12-29(24)37)41-42(33)31(30)22-9-6-11-27(16-22)44-18-23-13-14-25(35)17-28(23)36/h3-17,31H,18-19H2,1-2H3,(H,39,43)(H,38,40,41)
InChIKeyQAXMVIFKICSKCM-UHFFFAOYSA-N
MW660.60 g/mol
LogP8.83
Rot. Bonds9

About 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793634) has the molecular formula C34H28Cl2FN5O2S and a molecular weight of 660.60 g/mol. Its IUPAC name is 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135793634
Molecular FormulaC34H28Cl2FN5O2S
Molecular Weight660.60 g/mol
Exact Mass659.13
IUPAC Name7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2)C(c2cccc(OCc3ccc(Cl)cc3Cl)c2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C34H28Cl2FN5O2S/c1-20-7-5-10-26(15-20)39-32(43)30-21(2)38-33-40-34(45-19-24-8-3-4-12-29(24)37)41-42(33)31(30)22-9-6-11-27(16-22)44-18-23-13-14-25(35)17-28(23)36/h3-17,31H,18-19H2,1-2H3,(H,39,43)(H,38,40,41)
InChIKeyQAXMVIFKICSKCM-UHFFFAOYSA-N
XLogP8.83
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.60
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-[3-[(2-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790656
2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792551
7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807758
cyclohexyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791796
methyl 4-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135792586
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792570
7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790616
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663301
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790577
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-phenoxyphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663151
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760
2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793679

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793634) is 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2)C(c2cccc(OCc3ccc(Cl)cc3Cl)c2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is QAXMVIFKICSKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2FN5O2S/c1-20-7-5-10-26(15-20)39-32(43)30-21(2)38-33-40-34(45-19-24-8-3-4-12-29(24)37)41-42(33)31(30)22-9-6-11-27(16-22)44-18-23-13-14-25(35)17-28(23)36/h3-17,31H,18-19H2,1-2H3,(H,39,43)(H,38,40,41).
What are the key properties of 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 660.60 g/mol, XLogP of 8.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).