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

C28H27N5OS — CID 136762513

IUPAC(7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2nc(SCc3cc(C)ccc3C)nc2N1
InChIInChI=1S/C28H27N5OS/c1-18-14-15-19(2)22(16-18)17-35-28-31-27-29-20(3)24(26(34)30-23-12-8-5-9-13-23)25(33(27)32-28)21-10-6-4-7-11-21/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)/t25-/m1/s1
InChIKeyIPPONTFWKABEMJ-RUZDIDTESA-N
MW481.63 g/mol
LogP6.11
Rot. Bonds6

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

(7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136762513) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136762513
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC Name(7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2nc(SCc3cc(C)ccc3C)nc2N1
InChIInChI=1S/C28H27N5OS/c1-18-14-15-19(2)22(16-18)17-35-28-31-27-29-20(3)24(26(34)30-23-12-8-5-9-13-23)25(33(27)32-28)21-10-6-4-7-11-21/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)/t25-/m1/s1
InChIKeyIPPONTFWKABEMJ-RUZDIDTESA-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

Analyze (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760
(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
(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-[(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
(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2154047
4-[2-[(2,4-dimethylphenyl)methylsulfanyl]-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135936547
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-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610657
7-(4-tert-butylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792528
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-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610701
4-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-6-[(3-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 135663013

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136762513) is (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2nc(SCc3cc(C)ccc3C)nc2N1.
What is the InChIKey of (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IPPONTFWKABEMJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27N5OS/c1-18-14-15-19(2)22(16-18)17-35-28-31-27-29-20(3)24(26(34)30-23-12-8-5-9-13-23)25(33(27)32-28)21-10-6-4-7-11-21/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)/t25-/m1/s1.
What are the key properties of (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-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 (7R)-2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136762513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).