5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H11ClF2N4O — CID 56977470

IUPAC5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2-c2ccccc2)c(F)c1
InChIInChI=1S/C18H11ClF2N4O/c1-26-11-7-12(20)14(13(21)8-11)15-16(10-5-3-2-4-6-10)25-18(22-9-23-25)24-17(15)19/h2-9H,1H3
InChIKeyHHAOUZQPUGSDDX-UHFFFAOYSA-N
MW372.76 g/mol
LogP4.40
Rot. Bonds3

About 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 56977470) has the molecular formula C18H11ClF2N4O and a molecular weight of 372.76 g/mol. Its IUPAC name is 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID56977470
Molecular FormulaC18H11ClF2N4O
Molecular Weight372.76 g/mol
Exact Mass372.06
IUPAC Name5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2-c2ccccc2)c(F)c1
InChIInChI=1S/C18H11ClF2N4O/c1-26-11-7-12(20)14(13(21)8-11)15-16(10-5-3-2-4-6-10)25-18(22-9-23-25)24-17(15)19/h2-9H,1H3
InChIKeyHHAOUZQPUGSDDX-UHFFFAOYSA-N
XLogP4.40
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15544759
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-(3-fluorocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 19361664
5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 11336494
10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one
CID 2034808
5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 89203292
5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166514871
5-chloro-6-(2-chloro-6-fluorophenyl)-7-ethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 15540288
3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
CID 11430883
5,7-dichloro-6-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 22440103
7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 87779510
6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one
CID 159153257
5-chloro-6-[4-[3-(ethylamino)propoxy]-2,6-difluorophenyl]-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 72963288

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 56977470) is 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(F)c(-c2c(Cl)nc3ncnn3c2-c2ccccc2)c(F)c1.
What is the InChIKey of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HHAOUZQPUGSDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O/c1-26-11-7-12(20)14(13(21)8-11)15-16(10-5-3-2-4-6-10)25-18(22-9-23-25)24-17(15)19/h2-9H,1H3.
What are the key properties of 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 372.76 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 56977470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).