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

C18H15ClF2N4OS — CID 58243622

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile
SMILESCCn1c(-c2ccc(C#N)s2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C18H15ClF2N4OS/c1-4-25-16(14-6-5-11(9-22)27-14)23-24-17(25)18(2,3)26-15-12(20)7-10(19)8-13(15)21/h5-8H,4H2,1-3H3
InChIKeyXONVGEDMCXZHLJ-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.14
Rot. Bonds5

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

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile (PubChem CID 58243622) has the molecular formula C18H15ClF2N4OS and a molecular weight of 408.86 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile
PubChem CID58243622
Molecular FormulaC18H15ClF2N4OS
Molecular Weight408.86 g/mol
Exact Mass408.06
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile
SMILESCCn1c(-c2ccc(C#N)s2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C18H15ClF2N4OS/c1-4-25-16(14-6-5-11(9-22)27-14)23-24-17(25)18(2,3)26-15-12(20)7-10(19)8-13(15)21/h5-8H,4H2,1-3H3
InChIKeyXONVGEDMCXZHLJ-UHFFFAOYSA-N
XLogP5.14
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile (CID 58243622) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile is CCn1c(-c2ccc(C#N)s2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile?
The InChIKey is XONVGEDMCXZHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4OS/c1-4-25-16(14-6-5-11(9-22)27-14)23-24-17(25)18(2,3)26-15-12(20)7-10(19)8-13(15)21/h5-8H,4H2,1-3H3.
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile has a molecular weight of 408.86 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 58243622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).