4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile

C20H17ClF2N4O — CID 58244154

IUPAC4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
SMILESCCn1c(-c2ccc(C#N)cc2F)nnc1C(C)(C)Oc1ccc(Cl)cc1F
InChIInChI=1S/C20H17ClF2N4O/c1-4-27-18(14-7-5-12(11-24)9-15(14)22)25-26-19(27)20(2,3)28-17-8-6-13(21)10-16(17)23/h5-10H,4H2,1-3H3
InChIKeyRRBQEZRZBZTBQX-UHFFFAOYSA-N
MW402.83 g/mol
LogP5.08
Rot. Bonds5

About 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile

4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile (PubChem CID 58244154) has the molecular formula C20H17ClF2N4O and a molecular weight of 402.83 g/mol. Its IUPAC name is 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
PubChem CID58244154
Molecular FormulaC20H17ClF2N4O
Molecular Weight402.83 g/mol
Exact Mass402.11
IUPAC Name4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
SMILESCCn1c(-c2ccc(C#N)cc2F)nnc1C(C)(C)Oc1ccc(Cl)cc1F
InChIInChI=1S/C20H17ClF2N4O/c1-4-27-18(14-7-5-12(11-24)9-15(14)22)25-26-19(27)20(2,3)28-17-8-6-13(21)10-16(17)23/h5-10H,4H2,1-3H3
InChIKeyRRBQEZRZBZTBQX-UHFFFAOYSA-N
XLogP5.08
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile
CID 58243659
4-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzonitrile
CID 58244292
3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247320
3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
CID 172914863
2-(5-chloro-2-fluorophenyl)-1-ethylbenzimidazole-5-carbonitrile
CID 65040586
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4-cyclopropyl-1,3-thiazol-2-amine
CID 58243640
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluorobenzoic acid
CID 58244023
3-fluoro-4-[2-methyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 107669782
3-(4-chloro-2-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243839
4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247155
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-fluorobenzonitrile
CID 107664678

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile (CID 58244154) is 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile is CCn1c(-c2ccc(C#N)cc2F)nnc1C(C)(C)Oc1ccc(Cl)cc1F.
What is the InChIKey of 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
The InChIKey is RRBQEZRZBZTBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O/c1-4-27-18(14-7-5-12(11-24)9-15(14)22)25-26-19(27)20(2,3)28-17-8-6-13(21)10-16(17)23/h5-10H,4H2,1-3H3.
What are the key properties of 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile?
4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile has a molecular weight of 402.83 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 58244154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).