3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile

C24H23Cl2F2N5O — CID 168874056

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(N2CCn3c(nnc3C(F)F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H23Cl2F2N5O/c1-24(2,17-11-15(13-29)21(19(26)12-17)34-10-7-25)16-3-5-18(6-4-16)32-8-9-33-20(14-32)30-31-23(33)22(27)28/h3-6,11-12,22H,7-10,14H2,1-2H3
InChIKeyVATRVLIEWUAYBI-UHFFFAOYSA-N
MW506.38 g/mol
LogP5.70
Rot. Bonds7

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile (PubChem CID 168874056) has the molecular formula C24H23Cl2F2N5O and a molecular weight of 506.38 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile
PubChem CID168874056
Molecular FormulaC24H23Cl2F2N5O
Molecular Weight506.38 g/mol
Exact Mass505.12
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(N2CCn3c(nnc3C(F)F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H23Cl2F2N5O/c1-24(2,17-11-15(13-29)21(19(26)12-17)34-10-7-25)16-3-5-18(6-4-16)32-8-9-33-20(14-32)30-31-23(33)22(27)28/h3-6,11-12,22H,7-10,14H2,1-2H3
InChIKeyVATRVLIEWUAYBI-UHFFFAOYSA-N
XLogP5.70
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile (CID 168874056) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(N2CCn3c(nnc3C(F)F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile?
The InChIKey is VATRVLIEWUAYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N5O/c1-24(2,17-11-15(13-29)21(19(26)12-17)34-10-7-25)16-3-5-18(6-4-16)32-8-9-33-20(14-32)30-31-23(33)22(27)28/h3-6,11-12,22H,7-10,14H2,1-2H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile has a molecular weight of 506.38 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 168874056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).