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

C26H20Cl3N5OS — CID 3449443

IUPACN,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)n2nc(SCc3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C26H20Cl3N5OS/c1-15-22(24(35)31-21-12-10-20(29)11-13-21)23(17-4-8-19(28)9-5-17)34-25(30-15)32-26(33-34)36-14-16-2-6-18(27)7-3-16/h2-13,23H,14H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyLLHHIXHNSZRMOB-UHFFFAOYSA-N
MW556.91 g/mol
LogP7.46
Rot. Bonds6

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

N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3449443) has the molecular formula C26H20Cl3N5OS and a molecular weight of 556.91 g/mol. Its IUPAC name is N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3449443
Molecular FormulaC26H20Cl3N5OS
Molecular Weight556.91 g/mol
Exact Mass555.05
IUPAC NameN,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)n2nc(SCc3ccc(Cl)cc3)nc2N1
InChIInChI=1S/C26H20Cl3N5OS/c1-15-22(24(35)31-21-12-10-20(29)11-13-21)23(17-4-8-19(28)9-5-17)34-25(30-15)32-26(33-34)36-14-16-2-6-18(27)7-3-16/h2-13,23H,14H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyLLHHIXHNSZRMOB-UHFFFAOYSA-N
XLogP7.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.91
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(7R)-7-(4-acetamidophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720256
(7R)-2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883080
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762442
2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610657
N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572578
2-butylsulfanyl-7-(4-chlorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694031
(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761675
(7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774265
(7R)-2-[(4-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136752254
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
(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136774249

Frequently Asked Questions

What is the IUPAC name of N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3449443) is N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)cc2)n2nc(SCc3ccc(Cl)cc3)nc2N1.
What is the InChIKey of N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LLHHIXHNSZRMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N5OS/c1-15-22(24(35)31-21-12-10-20(29)11-13-21)23(17-4-8-19(28)9-5-17)34-25(30-15)32-26(33-34)36-14-16-2-6-18(27)7-3-16/h2-13,23H,14H2,1H3,(H,31,35)(H,30,32,33).
What are the key properties of N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 556.91 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3449443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).