5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H15ClF2N4O — CID 4178091

IUPAC5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1C1C=C(c2ccc(Cl)cc2OC(F)F)Nc2ncnn21
InChIInChI=1S/C19H15ClF2N4O/c1-11-4-2-3-5-13(11)16-9-15(25-19-23-10-24-26(16)19)14-7-6-12(20)8-17(14)27-18(21)22/h2-10,16,18H,1H3,(H,23,24,25)
InChIKeyMOJRTBHTQRBFDA-UHFFFAOYSA-N
MW388.81 g/mol
LogP4.90
Rot. Bonds4

About 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4178091) has the molecular formula C19H15ClF2N4O and a molecular weight of 388.81 g/mol. Its IUPAC name is 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4178091
Molecular FormulaC19H15ClF2N4O
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Name5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1C1C=C(c2ccc(Cl)cc2OC(F)F)Nc2ncnn21
InChIInChI=1S/C19H15ClF2N4O/c1-11-4-2-3-5-13(11)16-9-15(25-19-23-10-24-26(16)19)14-7-6-12(20)8-17(14)27-18(21)22/h2-10,16,18H,1H3,(H,23,24,25)
InChIKeyMOJRTBHTQRBFDA-UHFFFAOYSA-N
XLogP4.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4178091) is 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccccc1C1C=C(c2ccc(Cl)cc2OC(F)F)Nc2ncnn21.
What is the InChIKey of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MOJRTBHTQRBFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O/c1-11-4-2-3-5-13(11)16-9-15(25-19-23-10-24-26(16)19)14-7-6-12(20)8-17(14)27-18(21)22/h2-10,16,18H,1H3,(H,23,24,25).
What are the key properties of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 388.81 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4178091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).