methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

C16H20N4O2 — CID 136574028

IUPACmethyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCCN2Cc1cnnn1C
InChIInChI=1S/C16H20N4O2/c1-19-14(10-17-18-19)11-20-8-4-3-5-12-9-13(16(21)22-2)6-7-15(12)20/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyQZZYSDZJTZCFPK-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.94
Rot. Bonds3

About methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate

methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (PubChem CID 136574028) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
PubChem CID136574028
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Namemethyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCCN2Cc1cnnn1C
InChIInChI=1S/C16H20N4O2/c1-19-14(10-17-18-19)11-20-8-4-3-5-12-9-13(16(21)22-2)6-7-15(12)20/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyQZZYSDZJTZCFPK-UHFFFAOYSA-N
XLogP1.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The IUPAC name of methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate (CID 136574028) is methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate.
What is the SMILES notation for methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The canonical SMILES for methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is COC(=O)c1ccc2c(c1)CCCCN2Cc1cnnn1C.
What is the InChIKey of methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
The InChIKey is QZZYSDZJTZCFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-14(10-17-18-19)11-20-8-4-3-5-12-9-13(16(21)22-2)6-7-15(12)20/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate?
methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-methyltriazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylate is sourced from PubChem (CID 136574028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).