N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide

C22H22ClN5O2 — CID 136910558

IUPACN-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C[C@@H](c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-14(30)24-16-10-8-15(9-11-16)19-13-20(17-5-2-3-6-18(17)23)28-22(25-19)26-21(27-28)7-4-12-29/h2-3,5-6,8-11,13,20,29H,4,7,12H2,1H3,(H,24,30)(H,25,26,27)/t20-/m0/s1
InChIKeyMFHPUDRMRKAVBI-FQEVSTJZSA-N
MW423.90 g/mol
LogP3.87
Rot. Bonds6

About N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide

N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 136910558) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
PubChem CID136910558
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC NameN-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C[C@@H](c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-14(30)24-16-10-8-15(9-11-16)19-13-20(17-5-2-3-6-18(17)23)28-22(25-19)26-21(27-28)7-4-12-29/h2-3,5-6,8-11,13,20,29H,4,7,12H2,1H3,(H,24,30)(H,25,26,27)/t20-/m0/s1
InChIKeyMFHPUDRMRKAVBI-FQEVSTJZSA-N
XLogP3.87
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-(3-Chlorophenyl)-5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 4178063
2-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 145990324
3-[7-(2-Chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 3663377
N-{4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl}acetamide
CID 5113419
N-(4-chlorophenyl)-7-(3-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2948206
3-[7-(2-Chlorophenyl)-5-(4-fluorophenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]p yrimidin-2-yl]propan-1-ol
CID 3508764
7-(2,3-dichlorophenyl)-N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 145925068
N-(4-chlorophenyl)-7-(3-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 145925143
N-[3-chloro-4-[5-(4-fluoro-N-methylanilino)-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-hydroxyacetamide
CID 140111431
(6R,7S)-7-(2,3-dichlorophenyl)-N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1582464
(7R)-N-(4-chlorophenyl)-7-(3-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1630478
N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4061091

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (CID 136910558) is N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C[C@@H](c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1.
What is the InChIKey of N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is MFHPUDRMRKAVBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-14(30)24-16-10-8-15(9-11-16)19-13-20(17-5-2-3-6-18(17)23)28-22(25-19)26-21(27-28)7-4-12-29/h2-3,5-6,8-11,13,20,29H,4,7,12H2,1H3,(H,24,30)(H,25,26,27)/t20-/m0/s1.
What are the key properties of N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 423.90 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7S)-7-(2-chlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 136910558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).