(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H27N5OS — CID 136762450

IUPAC(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C28H27N5OS/c1-18-14-15-23(19(2)16-18)30-26(34)24-20(3)29-27-31-28(35-17-21-10-6-4-7-11-21)32-33(27)25(24)22-12-8-5-9-13-22/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)/t25-/m0/s1
InChIKeyOVERHUPVDHQLDH-VWLOTQADSA-N
MW481.63 g/mol
LogP6.11
Rot. Bonds6

About (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136762450) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136762450
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC Name(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C28H27N5OS/c1-18-14-15-23(19(2)16-18)30-26(34)24-20(3)29-27-31-28(35-17-21-10-6-4-7-11-21)32-33(27)25(24)22-12-8-5-9-13-22/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)/t25-/m0/s1
InChIKeyOVERHUPVDHQLDH-VWLOTQADSA-N
XLogP6.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572870
2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135876698
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793247
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793809
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824912
(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
2-benzylsulfanyl-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793242
(7S)-2-[(3-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 136720018
(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
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793522
2-[(2-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 135663370
(7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136719775

Frequently Asked Questions

What is the IUPAC name of (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136762450) is (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccccc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OVERHUPVDHQLDH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-18-14-15-23(19(2)16-18)30-26(34)24-20(3)29-27-31-28(35-17-21-10-6-4-7-11-21)32-33(27)25(24)22-12-8-5-9-13-22/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)/t25-/m0/s1.
What are the key properties of (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 481.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136762450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).