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

C26H22ClN5O3 — CID 3601528

IUPACN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1OC
InChIInChI=1S/C26H22ClN5O3/c1-34-22-13-10-18(14-23(22)35-2)24(33)29-25-30-26-28-20(16-6-4-3-5-7-16)15-21(32(26)31-25)17-8-11-19(27)12-9-17/h3-15,21H,1-2H3,(H2,28,29,30,31,33)
InChIKeyQKAHNFJENSWZQL-UHFFFAOYSA-N
MW487.95 g/mol
LogP5.26
Rot. Bonds6

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

N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide (PubChem CID 3601528) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
PubChem CID3601528
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC NameN-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1OC
InChIInChI=1S/C26H22ClN5O3/c1-34-22-13-10-18(14-23(22)35-2)24(33)29-25-30-26-28-20(16-6-4-3-5-7-16)15-21(32(26)31-25)17-8-11-19(27)12-9-17/h3-15,21H,1-2H3,(H2,28,29,30,31,33)
InChIKeyQKAHNFJENSWZQL-UHFFFAOYSA-N
XLogP5.26
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-1-(3,4-dimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 1084415
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide
CID 2931606
(2E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135419162
5-(4-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
CID 3000028
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methoxybenzamide
CID 3681576
N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3791639
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
CID 3839542
(2E)-3-(4-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 135546851
(2E)-3-(2-chlorophenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
CID 135546852
N-[(7S)-5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
CID 1884017
N-[(7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
CID 136745557
4-methoxy-N-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2930723

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide (CID 3601528) is N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)C=C(c2ccccc2)N3)cc1OC.
What is the InChIKey of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is QKAHNFJENSWZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-34-22-13-10-18(14-23(22)35-2)24(33)29-25-30-26-28-20(16-6-4-3-5-7-16)15-21(32(26)31-25)17-8-11-19(27)12-9-17/h3-15,21H,1-2H3,(H2,28,29,30,31,33).
What are the key properties of N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide?
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 487.95 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3601528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).