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

C21H20ClN5O2S — CID 136726476

IUPAC(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3Cl)nn21
InChIInChI=1S/C21H20ClN5O2S/c1-12-17(19(23)28)18(14-8-4-6-10-16(14)29-2)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H2,23,28)(H,24,25,26)/t18-/m0/s1
InChIKeyMDTYPKAWDRPKQW-SFHVURJKSA-N
MW441.94 g/mol
LogP4.01
Rot. Bonds6

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

(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136726476) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136726476
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3Cl)nn21
InChIInChI=1S/C21H20ClN5O2S/c1-12-17(19(23)28)18(14-8-4-6-10-16(14)29-2)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H2,23,28)(H,24,25,26)/t18-/m0/s1
InChIKeyMDTYPKAWDRPKQW-SFHVURJKSA-N
XLogP4.01
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726475
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4050716
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726482
2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135581231
2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135819251
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136780772
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726470
methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135662954
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136709174
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1193816
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663221
methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663099

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136726476) is (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3Cl)nn21.
What is the InChIKey of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MDTYPKAWDRPKQW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-12-17(19(23)28)18(14-8-4-6-10-16(14)29-2)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H2,23,28)(H,24,25,26)/t18-/m0/s1.
What are the key properties of (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(2-chlorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136726476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).