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

C19H17ClF2N4OS — CID 58243998

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile
SMILESCC(C)n1c(-c2ccc(C#N)s2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H17ClF2N4OS/c1-10(2)26-17(15-6-5-12(9-23)28-15)24-25-18(26)19(3,4)27-16-13(21)7-11(20)8-14(16)22/h5-8,10H,1-4H3
InChIKeyKIRFELGTTFFRRG-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.70
Rot. Bonds5

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

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile (PubChem CID 58243998) has the molecular formula C19H17ClF2N4OS and a molecular weight of 422.89 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile
PubChem CID58243998
Molecular FormulaC19H17ClF2N4OS
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile
SMILESCC(C)n1c(-c2ccc(C#N)s2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C19H17ClF2N4OS/c1-10(2)26-17(15-6-5-12(9-23)28-15)24-25-18(26)19(3,4)27-16-13(21)7-11(20)8-14(16)22/h5-8,10H,1-4H3
InChIKeyKIRFELGTTFFRRG-UHFFFAOYSA-N
XLogP5.70
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile (CID 58243998) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile is CC(C)n1c(-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-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile?
The InChIKey is KIRFELGTTFFRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4OS/c1-10(2)26-17(15-6-5-12(9-23)28-15)24-25-18(26)19(3,4)27-16-13(21)7-11(20)8-14(16)22/h5-8,10H,1-4H3.
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile has a molecular weight of 422.89 g/mol, XLogP of 5.70, 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-propan-2-yl-1,2,4-triazol-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 58243998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).