3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline

C13H10Cl2N4O — CID 19989327

IUPAC3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline
SMILESClc1cnc2c(COCn3cncn3)c(Cl)ccc2c1
InChIInChI=1S/C13H10Cl2N4O/c14-10-3-9-1-2-12(15)11(13(9)17-4-10)5-20-8-19-7-16-6-18-19/h1-4,6-7H,5,8H2
InChIKeyVCTCCRRWCBDCJK-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.31
Rot. Bonds4

About 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline

3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline (PubChem CID 19989327) has the molecular formula C13H10Cl2N4O and a molecular weight of 309.16 g/mol. Its IUPAC name is 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline.

Molecular Properties

Compound Name3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline
PubChem CID19989327
Molecular FormulaC13H10Cl2N4O
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline
SMILESClc1cnc2c(COCn3cncn3)c(Cl)ccc2c1
InChIInChI=1S/C13H10Cl2N4O/c14-10-3-9-1-2-12(15)11(13(9)17-4-10)5-20-8-19-7-16-6-18-19/h1-4,6-7H,5,8H2
InChIKeyVCTCCRRWCBDCJK-UHFFFAOYSA-N
XLogP3.31
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline?
The IUPAC name of 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline (CID 19989327) is 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline.
What is the SMILES notation for 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline?
The canonical SMILES for 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline is Clc1cnc2c(COCn3cncn3)c(Cl)ccc2c1.
What is the InChIKey of 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline?
The InChIKey is VCTCCRRWCBDCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O/c14-10-3-9-1-2-12(15)11(13(9)17-4-10)5-20-8-19-7-16-6-18-19/h1-4,6-7H,5,8H2.
What are the key properties of 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline?
3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline has a molecular weight of 309.16 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-8-(1,2,4-triazol-1-ylmethoxymethyl)quinoline is sourced from PubChem (CID 19989327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).