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

C18H18ClN5O2S — CID 2025090

IUPACN-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C18H18ClN5O2S/c1-27(25,26)23-17-21-18-20-15(12-7-3-2-4-8-12)11-16(24(18)22-17)13-9-5-6-10-14(13)19/h2-10,15-16H,11H2,1H3,(H2,20,21,22,23)/t15-,16-/m0/s1
InChIKeyDFSRGXMMWRQIPP-HOTGVXAUSA-N
MW403.90 g/mol
LogP3.45
Rot. Bonds4

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

N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide (PubChem CID 2025090) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
PubChem CID2025090
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC NameN-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2
InChIInChI=1S/C18H18ClN5O2S/c1-27(25,26)23-17-21-18-20-15(12-7-3-2-4-8-12)11-16(24(18)22-17)13-9-5-6-10-14(13)19/h2-10,15-16H,11H2,1H3,(H2,20,21,22,23)/t15-,16-/m0/s1
InChIKeyDFSRGXMMWRQIPP-HOTGVXAUSA-N
XLogP3.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide
CID 3718276
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
7-(2-chlorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3844422
(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
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,7S)-7-(4-methylphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
CID 136920080
N-[(5R,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 2027689
1-[(5S,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 136791742
(2R,4S)-4-(2-chlorophenyl)-2-phenyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671420
(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
7-(2-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3711164

Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of 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) is N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C[C@@H](c1ccccc1)N2.
What is the InChIKey of N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is DFSRGXMMWRQIPP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-27(25,26)23-17-21-18-20-15(12-7-3-2-4-8-12)11-16(24(18)22-17)13-9-5-6-10-14(13)19/h2-10,15-16H,11H2,1H3,(H2,20,21,22,23)/t15-,16-/m0/s1.
What are the key properties of N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide?
N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 403.90 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 2025090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).