7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H21Cl2N5O2 — CID 135575502

IUPAC7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nc(CCCO)nc2N1
InChIInChI=1S/C22H21Cl2N5O2/c1-13-19(21(31)26-15-6-3-2-4-7-15)20(14-9-10-16(23)17(24)12-14)29-22(25-13)27-18(28-29)8-5-11-30/h2-4,6-7,9-10,12,20,30H,5,8,11H2,1H3,(H,26,31)(H,25,27,28)
InChIKeyFXWZNPUCWLFQJG-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.44
Rot. Bonds6

About 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135575502) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135575502
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nc(CCCO)nc2N1
InChIInChI=1S/C22H21Cl2N5O2/c1-13-19(21(31)26-15-6-3-2-4-7-15)20(14-9-10-16(23)17(24)12-14)29-22(25-13)27-18(28-29)8-5-11-30/h2-4,6-7,9-10,12,20,30H,5,8,11H2,1H3,(H,26,31)(H,25,27,28)
InChIKeyFXWZNPUCWLFQJG-UHFFFAOYSA-N
XLogP4.44
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5128481
2-(3-hydroxypropyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600822
(7S)-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 135726216
(7R)-N-(4-chlorophenyl)-7-(4-ethylphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135882587
7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135591989
7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618830
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600740
2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135549025
(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136918995
7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437074
7-(2,3-dichlorophenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135770001
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135575502) is 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)c(Cl)c2)n2nc(CCCO)nc2N1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FXWZNPUCWLFQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c1-13-19(21(31)26-15-6-3-2-4-7-15)20(14-9-10-16(23)17(24)12-14)29-22(25-13)27-18(28-29)8-5-11-30/h2-4,6-7,9-10,12,20,30H,5,8,11H2,1H3,(H,26,31)(H,25,27,28).
What are the key properties of 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135575502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).