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

C22H22ClN5OS — CID 135877536

IUPAC(7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2
InChIInChI=1S/C22H22ClN5OS/c1-4-30-22-26-21-24-14(3)18(20(29)25-17-8-6-5-7-13(17)2)19(28(21)27-22)15-9-11-16(23)12-10-15/h5-12,19H,4H2,1-3H3,(H,25,29)(H,24,26,27)/t19-/m1/s1
InChIKeySEHSZPALJUIDTP-LJQANCHMSA-N
MW439.97 g/mol
LogP5.28
Rot. Bonds5

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

(7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135877536) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135877536
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name(7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2
InChIInChI=1S/C22H22ClN5OS/c1-4-30-22-26-21-24-14(3)18(20(29)25-17-8-6-5-7-13(17)2)19(28(21)27-22)15-9-11-16(23)12-10-15/h5-12,19H,4H2,1-3H3,(H,25,29)(H,24,26,27)/t19-/m1/s1
InChIKeySEHSZPALJUIDTP-LJQANCHMSA-N
XLogP5.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877532
7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610685
2-ethylsulfanyl-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135922267
2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663266
2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610699
methyl (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842636
(7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877508
5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584394
2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660149
(7R)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762411
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790729
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610750

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135877536) is (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1C)=C(C)N2.
What is the InChIKey of (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SEHSZPALJUIDTP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-4-30-22-26-21-24-14(3)18(20(29)25-17-8-6-5-7-13(17)2)19(28(21)27-22)15-9-11-16(23)12-10-15/h5-12,19H,4H2,1-3H3,(H,25,29)(H,24,26,27)/t19-/m1/s1.
What are the key properties of (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135877536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).