4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile

C20H18F2N4O — CID 58243659

IUPAC4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCCn1c(-c2ccc(C#N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F
InChIInChI=1S/C20H18F2N4O/c1-4-26-18(14-10-8-13(12-23)9-11-14)24-25-19(26)20(2,3)27-17-15(21)6-5-7-16(17)22/h5-11H,4H2,1-3H3
InChIKeyBRCXGRJECGOWBG-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.43
Rot. Bonds5

About 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile

4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 58243659) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID58243659
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCCn1c(-c2ccc(C#N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F
InChIInChI=1S/C20H18F2N4O/c1-4-26-18(14-10-8-13(12-23)9-11-14)24-25-19(26)20(2,3)27-17-15(21)6-5-7-16(17)22/h5-11H,4H2,1-3H3
InChIKeyBRCXGRJECGOWBG-UHFFFAOYSA-N
XLogP4.43
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile (CID 58243659) is 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile is CCn1c(-c2ccc(C#N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F.
What is the InChIKey of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is BRCXGRJECGOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-4-26-18(14-10-8-13(12-23)9-11-14)24-25-19(26)20(2,3)27-17-15(21)6-5-7-16(17)22/h5-11H,4H2,1-3H3.
What are the key properties of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile?
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 368.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 58243659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).