5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H17ClF2N4O3 — CID 2967135

IUPAC5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC
InChIInChI=1S/C20H17ClF2N4O3/c1-28-16-5-3-4-13(18(16)29-2)15-9-14(26-20-24-10-25-27(15)20)12-7-6-11(21)8-17(12)30-19(22)23/h3-10,15,19H,1-2H3,(H,24,25,26)
InChIKeyHUNRMRVXJJPMKT-UHFFFAOYSA-N
MW434.83 g/mol
LogP4.61
Rot. Bonds6

About 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2967135) has the molecular formula C20H17ClF2N4O3 and a molecular weight of 434.83 g/mol. Its IUPAC name is 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2967135
Molecular FormulaC20H17ClF2N4O3
Molecular Weight434.83 g/mol
Exact Mass434.10
IUPAC Name5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC
InChIInChI=1S/C20H17ClF2N4O3/c1-28-16-5-3-4-13(18(16)29-2)15-9-14(26-20-24-10-25-27(15)20)12-7-6-11(21)8-17(12)30-19(22)23/h3-10,15,19H,1-2H3,(H,24,25,26)
InChIKeyHUNRMRVXJJPMKT-UHFFFAOYSA-N
XLogP4.61
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2967135) is 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)c1OC.
What is the InChIKey of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HUNRMRVXJJPMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O3/c1-28-16-5-3-4-13(18(16)29-2)15-9-14(26-20-24-10-25-27(15)20)12-7-6-11(21)8-17(12)30-19(22)23/h3-10,15,19H,1-2H3,(H,24,25,26).
What are the key properties of 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 434.83 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(difluoromethoxy)phenyl]-7-(2,3-dimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2967135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).