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

C20H17BrClN5OS — CID 136824352

IUPAC(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2
InChIInChI=1S/C20H17BrClN5OS/c1-11-16(18(28)24-15-9-7-14(22)8-10-15)17(12-3-5-13(21)6-4-12)27-19(23-11)25-20(26-27)29-2/h3-10,17H,1-2H3,(H,24,28)(H,23,25,26)/t17-/m0/s1
InChIKeyAJQPHHJJKNWWGW-KRWDZBQOSA-N
MW490.81 g/mol
LogP5.34
Rot. Bonds4

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

(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136824352) has the molecular formula C20H17BrClN5OS and a molecular weight of 490.81 g/mol. Its IUPAC name is (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136824352
Molecular FormulaC20H17BrClN5OS
Molecular Weight490.81 g/mol
Exact Mass489.00
IUPAC Name(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2
InChIInChI=1S/C20H17BrClN5OS/c1-11-16(18(28)24-15-9-7-14(22)8-10-15)17(12-3-5-13(21)6-4-12)27-19(23-11)25-20(26-27)29-2/h3-10,17H,1-2H3,(H,24,28)(H,23,25,26)/t17-/m0/s1
InChIKeyAJQPHHJJKNWWGW-KRWDZBQOSA-N
XLogP5.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(7R)-7-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865098
(7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136727457
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633778
methyl (7R)-7-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1254215
N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3449443
(7R)-7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761810
(7R)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712923
2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610657
5-methyl-2-methylsulfanyl-N-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135773767
2-butylsulfanyl-7-(4-chlorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694031
N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572578
N,7-bis(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572653

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136824352) is (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)Nc1ccc(Cl)cc1)=C(C)N2.
What is the InChIKey of (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AJQPHHJJKNWWGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17BrClN5OS/c1-11-16(18(28)24-15-9-7-14(22)8-10-15)17(12-3-5-13(21)6-4-12)27-19(23-11)25-20(26-27)29-2/h3-10,17H,1-2H3,(H,24,28)(H,23,25,26)/t17-/m0/s1.
What are the key properties of (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 490.81 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136824352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).