N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H17ClFN5O — CID 135410515

IUPACN-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2ccccc2F)n2ncnc2N1
InChIInChI=1S/C20H17ClFN5O/c1-11-7-8-13(21)9-16(11)26-19(28)17-12(2)25-20-23-10-24-27(20)18(17)14-5-3-4-6-15(14)22/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyZHOBJZQPZWTOIU-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.31
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135410515) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135410515
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC NameN-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2ccccc2F)n2ncnc2N1
InChIInChI=1S/C20H17ClFN5O/c1-11-7-8-13(21)9-16(11)26-19(28)17-12(2)25-20-23-10-24-27(20)18(17)14-5-3-4-6-15(14)22/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyZHOBJZQPZWTOIU-UHFFFAOYSA-N
XLogP4.31
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-Chlorophenyl)-5-methyl-N-(4-methylphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 4145589
3-acetamido-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylpropanamide
CID 16360744
N-(2,4-dimethylphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410496
7-(4-(Diethylamino)phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410504
N-(5-chloro-2-methylphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410516
N-(4-chlorophenyl)-5-methyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135413860
7-(2,4-Dichlorophenyl)-2-(ethylsulfanyl)-5-methyl-N-(2-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437018
US10323029, Generic formula 52751
CID 130288548
7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxamide
CID 2791027
7-(2-Bromo-6-fluorophenyl)-N-(4-chlorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4127150
N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157694
N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157695

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135410515) is N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cc(Cl)ccc2C)C(c2ccccc2F)n2ncnc2N1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZHOBJZQPZWTOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-11-7-8-13(21)9-16(11)26-19(28)17-12(2)25-20-23-10-24-27(20)18(17)14-5-3-4-6-15(14)22/h3-10,18H,1-2H3,(H,26,28)(H,23,24,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 397.84 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135410515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).