(5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H16Cl2N4S — CID 137168762

IUPAC(5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C[C@H](c1ccccc1)N2
InChIInChI=1S/C18H16Cl2N4S/c1-25-18-22-17-21-15(11-5-3-2-4-6-11)10-16(24(17)23-18)13-8-7-12(19)9-14(13)20/h2-9,15-16H,10H2,1H3,(H,21,22,23)/t15-,16+/m1/s1
InChIKeyDCQWBGLMHHVSJT-CVEARBPZSA-N
MW391.33 g/mol
LogP5.45
Rot. Bonds3

About (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 137168762) has the molecular formula C18H16Cl2N4S and a molecular weight of 391.33 g/mol. Its IUPAC name is (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID137168762
Molecular FormulaC18H16Cl2N4S
Molecular Weight391.33 g/mol
Exact Mass390.05
IUPAC Name(5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C[C@H](c1ccccc1)N2
InChIInChI=1S/C18H16Cl2N4S/c1-25-18-22-17-21-15(11-5-3-2-4-6-11)10-16(24(17)23-18)13-8-7-12(19)9-14(13)20/h2-9,15-16H,10H2,1H3,(H,21,22,23)/t15-,16+/m1/s1
InChIKeyDCQWBGLMHHVSJT-CVEARBPZSA-N
XLogP5.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2,4-dichlorophenyl)-5-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3341711
(5S,7R)-7-(2,4-dichlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135832746
(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 753501
(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936558
N-[(5R,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 2025092
N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 2025090
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
5-(4-chlorophenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2948683
(5S,7S)-7-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688842
(5S,7R)-5-(2,4-dichlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1085812
(5R,7R)-5-(2,4-dichlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135845518
(5S,7R)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 2006757

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 137168762) is (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C[C@H](c1ccccc1)N2.
What is the InChIKey of (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DCQWBGLMHHVSJT-CVEARBPZSA-N. The full InChI is InChI=1S/C18H16Cl2N4S/c1-25-18-22-17-21-15(11-5-3-2-4-6-11)10-16(24(17)23-18)13-8-7-12(19)9-14(13)20/h2-9,15-16H,10H2,1H3,(H,21,22,23)/t15-,16+/m1/s1.
What are the key properties of (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 391.33 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-(2,4-dichlorophenyl)-2-methylsulfanyl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137168762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).