3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C17H21Cl2N3O — CID 110535511

IUPAC3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCC(C)Oc1c(Cl)cc(C2NN=C3C4CCN(CC4)C32)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c1-9(2)23-17-12(18)7-11(8-13(17)19)15-16-14(20-21-15)10-3-5-22(16)6-4-10/h7-10,15-16,21H,3-6H2,1-2H3
InChIKeyMZSJWHICKQLVFQ-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.88
Rot. Bonds3

About 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 110535511) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID110535511
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCC(C)Oc1c(Cl)cc(C2NN=C3C4CCN(CC4)C32)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c1-9(2)23-17-12(18)7-11(8-13(17)19)15-16-14(20-21-15)10-3-5-22(16)6-4-10/h7-10,15-16,21H,3-6H2,1-2H3
InChIKeyMZSJWHICKQLVFQ-UHFFFAOYSA-N
XLogP3.88
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 110535511) is 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is CC(C)Oc1c(Cl)cc(C2NN=C3C4CCN(CC4)C32)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is MZSJWHICKQLVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-9(2)23-17-12(18)7-11(8-13(17)19)15-16-14(20-21-15)10-3-5-22(16)6-4-10/h7-10,15-16,21H,3-6H2,1-2H3.
What are the key properties of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 354.28 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 110535511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).