N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H23Cl2N5OS — CID 135416479

IUPACN-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)n2nc(SCc3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C23H23Cl2N5OS/c1-13(2)20-19(21(31)27-18-10-8-17(25)9-11-18)14(3)26-22-28-23(29-30(20)22)32-12-15-4-6-16(24)7-5-15/h4-11,13,20H,12H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKeyMFMSDWZYVKSDFY-UHFFFAOYSA-N
MW488.44 g/mol
LogP6.41
Rot. Bonds6

About N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416479) has the molecular formula C23H23Cl2N5OS and a molecular weight of 488.44 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135416479
Molecular FormulaC23H23Cl2N5OS
Molecular Weight488.44 g/mol
Exact Mass487.10
IUPAC NameN-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)n2nc(SCc3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C23H23Cl2N5OS/c1-13(2)20-19(21(31)27-18-10-8-17(25)9-11-18)14(3)26-22-28-23(29-30(20)22)32-12-15-4-6-16(24)7-5-15/h4-11,13,20H,12H2,1-3H3,(H,27,31)(H,26,28,29)
InChIKeyMFMSDWZYVKSDFY-UHFFFAOYSA-N
XLogP6.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-Chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416480
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(propan-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416478
7-(4-Chlorophenyl)-5-methyl-N-(4-methylphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 4145589
2-{[(2-Chlorophenyl)methyl]sulfanyl}-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4349532
5-Methyl-7-(4-methylphenyl)-2-{[(2-methylphenyl)methyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419093
5-Methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419099
N-(4-Chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419089
2-{[(4-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419090
7-isopropyl-5-methyl-2-((2-methylbenzyl)thio)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419095
N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylbenzyl)sulfanyl]-7-(2-methylpropyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419097
7-(2,4-Dichlorophenyl)-2-(ethylsulfanyl)-5-methyl-N-(2-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437018

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416479) is N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)n2nc(SCc3ccc(Cl)cc3)nc2N1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MFMSDWZYVKSDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5OS/c1-13(2)20-19(21(31)27-18-10-8-17(25)9-11-18)14(3)26-22-28-23(29-30(20)22)32-12-15-4-6-16(24)7-5-15/h4-11,13,20H,12H2,1-3H3,(H,27,31)(H,26,28,29).
What are the key properties of N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 488.44 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).