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

C25H18Cl2FN5O — CID 135591989

IUPAC7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-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(-c3ccc(F)cc3)nc2N1
InChIInChI=1S/C25H18Cl2FN5O/c1-14-21(24(34)30-18-5-3-2-4-6-18)22(16-9-12-19(26)20(27)13-16)33-25(29-14)31-23(32-33)15-7-10-17(28)11-8-15/h2-13,22H,1H3,(H,30,34)(H,29,31,32)
InChIKeyCMPNGRIYIMIRQR-UHFFFAOYSA-N
MW494.36 g/mol
LogP6.32
Rot. Bonds4

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

7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135591989) has the molecular formula C25H18Cl2FN5O and a molecular weight of 494.36 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135591989
Molecular FormulaC25H18Cl2FN5O
Molecular Weight494.36 g/mol
Exact Mass493.09
IUPAC Name7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-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(-c3ccc(F)cc3)nc2N1
InChIInChI=1S/C25H18Cl2FN5O/c1-14-21(24(34)30-18-5-3-2-4-6-18)22(16-9-12-19(26)20(27)13-16)33-25(29-14)31-23(32-33)15-7-10-17(28)11-8-15/h2-13,22H,1H3,(H,30,34)(H,29,31,32)
InChIKeyCMPNGRIYIMIRQR-UHFFFAOYSA-N
XLogP6.32
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N,2,7-triphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4683261
7-(3,4-dichlorophenyl)-5-methyl-2-phenyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838937
7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135681377
7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135548894
2,7-bis(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575348
7-(3-bromophenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4196175
2-(4-chlorophenyl)-5-methyl-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3580234
2-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3451144
2-(3,4-dichlorophenyl)-7-(2,3-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723254
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
2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843191
2-(2,4-dichlorophenyl)-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135765772

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135591989) is 7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c3ccc(F)cc3)nc2N1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CMPNGRIYIMIRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN5O/c1-14-21(24(34)30-18-5-3-2-4-6-18)22(16-9-12-19(26)20(27)13-16)33-25(29-14)31-23(32-33)15-7-10-17(28)11-8-15/h2-13,22H,1H3,(H,30,34)(H,29,31,32).
What are the key properties of 7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 494.36 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135591989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).