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

C18H17N3O2 — CID 46837721

IUPAC10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1
InChIInChI=1S/C18H17N3O2/c1-13-2-4-14(5-3-13)11-23-15-6-7-17-16(10-15)18-20-19-12-21(18)8-9-22-17/h2-7,10,12H,8-9,11H2,1H3
InChIKeyBGUMTMDDDDGIOW-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.22
Rot. Bonds3

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

10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837721) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837721
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1
InChIInChI=1S/C18H17N3O2/c1-13-2-4-14(5-3-13)11-23-15-6-7-17-16(10-15)18-20-19-12-21(18)8-9-22-17/h2-7,10,12H,8-9,11H2,1H3
InChIKeyBGUMTMDDDDGIOW-UHFFFAOYSA-N
XLogP3.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837721) is 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Cc1ccc(COc2ccc3c(c2)-c2nncn2CCO3)cc1.
What is the InChIKey of 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is BGUMTMDDDDGIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-2-4-14(5-3-13)11-23-15-6-7-17-16(10-15)18-20-19-12-21(18)8-9-22-17/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 307.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methylphenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).