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

C19H14Cl3N5O — CID 4160592

IUPACN-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)c(Cl)c2)n2ncnc2N1
InChIInChI=1S/C19H14Cl3N5O/c1-10-16(18(28)26-13-5-3-12(20)4-6-13)17(27-19(25-10)23-9-24-27)11-2-7-14(21)15(22)8-11/h2-9,17H,1H3,(H,26,28)(H,23,24,25)
InChIKeyMHZKIOUYNCQELS-UHFFFAOYSA-N
MW434.71 g/mol
LogP5.17
Rot. Bonds3

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

N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4160592) has the molecular formula C19H14Cl3N5O and a molecular weight of 434.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4160592
Molecular FormulaC19H14Cl3N5O
Molecular Weight434.71 g/mol
Exact Mass433.03
IUPAC NameN-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)c(Cl)c2)n2ncnc2N1
InChIInChI=1S/C19H14Cl3N5O/c1-10-16(18(28)26-13-5-3-12(20)4-6-13)17(27-19(25-10)23-9-24-27)11-2-7-14(21)15(22)8-11/h2-9,17H,1H3,(H,26,28)(H,23,24,25)
InChIKeyMHZKIOUYNCQELS-UHFFFAOYSA-N
XLogP5.17
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
(7R)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712923
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578877
N-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3160948
methyl 4-[(7S)-6-[(4-chlorophenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 2223325
(7R)-N-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137030543
1-[(7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732967
7-(4-acetamidophenyl)-N-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656642
(7R)-N-(4-chlorophenyl)-7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712927
7-(2,4-dichlorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805068
N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 155811313

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4160592) is N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(Cl)c(Cl)c2)n2ncnc2N1.
What is the InChIKey of N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MHZKIOUYNCQELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N5O/c1-10-16(18(28)26-13-5-3-12(20)4-6-13)17(27-19(25-10)23-9-24-27)11-2-7-14(21)15(22)8-11/h2-9,17H,1H3,(H,26,28)(H,23,24,25).
What are the key properties of N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 434.71 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4160592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).