7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C23H20F2N4O3 — CID 66811661

IUPAC7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2nc3nccc(-c4cccc(OCC5CC5)c4OC(F)F)n3n2)c1
InChIInChI=1S/C23H20F2N4O3/c1-30-16-5-2-4-15(12-16)21-27-23-26-11-10-18(29(23)28-21)17-6-3-7-19(20(17)32-22(24)25)31-13-14-8-9-14/h2-7,10-12,14,22H,8-9,13H2,1H3
InChIKeyOTAOJZZJKULZKL-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.86
Rot. Bonds8

About 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66811661) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66811661
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2nc3nccc(-c4cccc(OCC5CC5)c4OC(F)F)n3n2)c1
InChIInChI=1S/C23H20F2N4O3/c1-30-16-5-2-4-15(12-16)21-27-23-26-11-10-18(29(23)28-21)17-6-3-7-19(20(17)32-22(24)25)31-13-14-8-9-14/h2-7,10-12,14,22H,8-9,13H2,1H3
InChIKeyOTAOJZZJKULZKL-UHFFFAOYSA-N
XLogP4.86
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66811661) is 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(-c2nc3nccc(-c4cccc(OCC5CC5)c4OC(F)F)n3n2)c1.
What is the InChIKey of 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OTAOJZZJKULZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c1-30-16-5-2-4-15(12-16)21-27-23-26-11-10-18(29(23)28-21)17-6-3-7-19(20(17)32-22(24)25)31-13-14-8-9-14/h2-7,10-12,14,22H,8-9,13H2,1H3.
What are the key properties of 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 438.43 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66811661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).