1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole

C20H20FN3O — CID 146512265

IUPAC1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCCn1nc(-c2ccc(OCc3ccccc3)cc2)nc1C1(F)CC1
InChIInChI=1S/C20H20FN3O/c1-2-24-19(20(21)12-13-20)22-18(23-24)16-8-10-17(11-9-16)25-14-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3
InChIKeyXKZHBQUOPYJAMU-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.50
Rot. Bonds6

About 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole

1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole (PubChem CID 146512265) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole
PubChem CID146512265
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCCn1nc(-c2ccc(OCc3ccccc3)cc2)nc1C1(F)CC1
InChIInChI=1S/C20H20FN3O/c1-2-24-19(20(21)12-13-20)22-18(23-24)16-8-10-17(11-9-16)25-14-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3
InChIKeyXKZHBQUOPYJAMU-UHFFFAOYSA-N
XLogP4.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole
CID 146512227
2-phenyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498307
2-(4-methoxyphenyl)-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498210
2,6-bis(4-phenylmethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 44583599
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
1-ethyl-N-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-amine
CID 4727455
2-methyl-4-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 132533720
2-ethyl-5-[(4-phenylmethoxyphenyl)methyl]tetrazole
CID 68649972
ethane;molecular hydrogen;4-phenylmethoxyaniline
CID 142075027
2-(4-methylphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822988

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole (CID 146512265) is 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole is CCn1nc(-c2ccc(OCc3ccccc3)cc2)nc1C1(F)CC1.
What is the InChIKey of 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole?
The InChIKey is XKZHBQUOPYJAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-2-24-19(20(21)12-13-20)22-18(23-24)16-8-10-17(11-9-16)25-14-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3.
What are the key properties of 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole?
1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole has a molecular weight of 337.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(1-fluorocyclopropyl)-3-(4-phenylmethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 146512265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).