10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C17H14ClN3O2 — CID 46837584

IUPAC10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESClc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1
InChIInChI=1S/C17H14ClN3O2/c18-13-3-1-12(2-4-13)10-23-14-5-6-16-15(9-14)17-20-19-11-21(17)7-8-22-16/h1-6,9,11H,7-8,10H2
InChIKeyYFCSNERLAMUEHI-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.57
Rot. Bonds3

About 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837584) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837584
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESClc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1
InChIInChI=1S/C17H14ClN3O2/c18-13-3-1-12(2-4-13)10-23-14-5-6-16-15(9-14)17-20-19-11-21(17)7-8-22-16/h1-6,9,11H,7-8,10H2
InChIKeyYFCSNERLAMUEHI-UHFFFAOYSA-N
XLogP3.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837584) is 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Clc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1.
What is the InChIKey of 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is YFCSNERLAMUEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-13-3-1-12(2-4-13)10-23-14-5-6-16-15(9-14)17-20-19-11-21(17)7-8-22-16/h1-6,9,11H,7-8,10H2.
What are the key properties of 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 327.77 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-chlorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).