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

C20H18ClN5OS — CID 136780772

IUPAC(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C20H18ClN5OS/c1-12-16(18(22)27)17(13-7-3-2-4-8-13)26-19(23-12)24-20(25-26)28-11-14-9-5-6-10-15(14)21/h2-10,17H,11H2,1H3,(H2,22,27)(H,23,24,25)/t17-/m1/s1
InChIKeyNCAWSNYGYJCPNU-QGZVFWFLSA-N
MW411.92 g/mol
LogP4.00
Rot. Bonds5

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

(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136780772) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136780772
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1
InChIInChI=1S/C20H18ClN5OS/c1-12-16(18(22)27)17(13-7-3-2-4-8-13)26-19(23-12)24-20(25-26)28-11-14-9-5-6-10-15(14)21/h2-10,17H,11H2,1H3,(H2,22,27)(H,23,24,25)/t17-/m1/s1
InChIKeyNCAWSNYGYJCPNU-QGZVFWFLSA-N
XLogP4.00
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(7R)-7-(3-bromophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136813977
(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
(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-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135819251
2-benzylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5091058
(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711336
1-[7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135663072
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2948629
(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

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136780772) is (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@@H](c2ccccc2)n2nc(SCc3ccccc3Cl)nc2N1.
What is the InChIKey of (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NCAWSNYGYJCPNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-12-16(18(22)27)17(13-7-3-2-4-8-13)26-19(23-12)24-20(25-26)28-11-14-9-5-6-10-15(14)21/h2-10,17H,11H2,1H3,(H2,22,27)(H,23,24,25)/t17-/m1/s1.
What are the key properties of (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 411.92 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136780772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).