N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide

C25H18Cl2FN5O — CID 135970622

IUPACN-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3n(n2)C(c2c(F)cccc2Cl)C=C(c2ccc(Cl)cc2)N3)c1
InChIInChI=1S/C25H18Cl2FN5O/c1-14-4-2-5-16(12-14)23(34)30-24-31-25-29-20(15-8-10-17(26)11-9-15)13-21(33(25)32-24)22-18(27)6-3-7-19(22)28/h2-13,21H,1H3,(H2,29,30,31,32,34)
InChIKeyGXISXYPSWGMIIM-UHFFFAOYSA-N
MW494.36 g/mol
LogP6.34
Rot. Bonds4

About N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide

N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide (PubChem CID 135970622) has the molecular formula C25H18Cl2FN5O and a molecular weight of 494.36 g/mol. Its IUPAC name is N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
PubChem CID135970622
Molecular FormulaC25H18Cl2FN5O
Molecular Weight494.36 g/mol
Exact Mass493.09
IUPAC NameN-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3n(n2)C(c2c(F)cccc2Cl)C=C(c2ccc(Cl)cc2)N3)c1
InChIInChI=1S/C25H18Cl2FN5O/c1-14-4-2-5-16(12-14)23(34)30-24-31-25-29-20(15-8-10-17(26)11-9-15)13-21(33(25)32-24)22-18(27)6-3-7-19(22)28/h2-13,21H,1H3,(H2,29,30,31,32,34)
InChIKeyGXISXYPSWGMIIM-UHFFFAOYSA-N
XLogP6.34
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 ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
The IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide (CID 135970622) is N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nc3n(n2)C(c2c(F)cccc2Cl)C=C(c2ccc(Cl)cc2)N3)c1.
What is the InChIKey of N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
The InChIKey is GXISXYPSWGMIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN5O/c1-14-4-2-5-16(12-14)23(34)30-24-31-25-29-20(15-8-10-17(26)11-9-15)13-21(33(25)32-24)22-18(27)6-3-7-19(22)28/h2-13,21H,1H3,(H2,29,30,31,32,34).
What are the key properties of N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide?
N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide has a molecular weight of 494.36 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbenzamide is sourced from PubChem (CID 135970622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).