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

C20H18BrN5OS — CID 136727457

IUPAC(7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)Nc1ccccc1)=C(C)N2
InChIInChI=1S/C20H18BrN5OS/c1-12-16(18(27)23-15-6-4-3-5-7-15)17(13-8-10-14(21)11-9-13)26-19(22-12)24-20(25-26)28-2/h3-11,17H,1-2H3,(H,23,27)(H,22,24,25)/t17-/m0/s1
InChIKeyUJQRLKGHIHIIMP-KRWDZBQOSA-N
MW456.37 g/mol
LogP4.69
Rot. Bonds4

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

(7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136727457) has the molecular formula C20H18BrN5OS and a molecular weight of 456.37 g/mol. Its IUPAC name is (7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136727457
Molecular FormulaC20H18BrN5OS
Molecular Weight456.37 g/mol
Exact Mass455.04
IUPAC Name(7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)Nc1ccccc1)=C(C)N2
InChIInChI=1S/C20H18BrN5OS/c1-12-16(18(27)23-15-6-4-3-5-7-15)17(13-8-10-14(21)11-9-13)26-19(22-12)24-20(25-26)28-2/h3-11,17H,1-2H3,(H,23,27)(H,22,24,25)/t17-/m0/s1
InChIKeyUJQRLKGHIHIIMP-KRWDZBQOSA-N
XLogP4.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
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
(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-(2-fluorophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136880284
(7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135894840
(7R)-2-benzylsulfanyl-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761675
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
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762442
(7S)-5-methyl-2-methylsulfanyl-N-phenyl-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136753641
2,5-dimethyl-7-(4-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135773717

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (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) is (7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C(C(=O)Nc1ccccc1)=C(C)N2.
What is the InChIKey of (7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UJQRLKGHIHIIMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18BrN5OS/c1-12-16(18(27)23-15-6-4-3-5-7-15)17(13-8-10-14(21)11-9-13)26-19(22-12)24-20(25-26)28-2/h3-11,17H,1-2H3,(H,23,27)(H,22,24,25)/t17-/m0/s1.
What are the key properties of (7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(4-bromophenyl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 4.69, 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)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136727457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).