N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

C24H23N5O2S — CID 136920080

IUPACN-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1
InChIInChI=1S/C24H23N5O2S/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)25-24-26-23(27-29(22)24)28-32(30,31)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3,(H2,25,26,27,28)/t21-,22+/m1/s1
InChIKeyUTLHEVGPSFFUOZ-YADHBBJMSA-N
MW445.55 g/mol
LogP4.53
Rot. Bonds5

About N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 136920080) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID136920080
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1
InChIInChI=1S/C24H23N5O2S/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)25-24-26-23(27-29(22)24)28-32(30,31)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3,(H2,25,26,27,28)/t21-,22+/m1/s1
InChIKeyUTLHEVGPSFFUOZ-YADHBBJMSA-N
XLogP4.53
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5S,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 136920082
N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 135855503
N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 3718276
(5S,7S)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 937722
2-(4-methoxyphenyl)-N-[(5R,7R)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2015230
1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 2021484
1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 2021485
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
2-(3,4-dimethoxyphenyl)-N-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2005662
N-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2017918
N-[(5S,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 135594400

Frequently Asked Questions

What is the IUPAC name of N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 136920080) is N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is Cc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1.
What is the InChIKey of N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is UTLHEVGPSFFUOZ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)25-24-26-23(27-29(22)24)28-32(30,31)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3,(H2,25,26,27,28)/t21-,22+/m1/s1.
What are the key properties of N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 136920080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).