3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H22N4 — CID 103314260

IUPAC3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCc1nc(CC)n(C2CCc3ccccc3NC2)n1
InChIInChI=1S/C16H22N4/c1-3-15-18-16(4-2)20(19-15)13-10-9-12-7-5-6-8-14(12)17-11-13/h5-8,13,17H,3-4,9-11H2,1-2H3
InChIKeySMZVGIBWIPZZJJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.00
Rot. Bonds3

About 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314260) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314260
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCc1nc(CC)n(C2CCc3ccccc3NC2)n1
InChIInChI=1S/C16H22N4/c1-3-15-18-16(4-2)20(19-15)13-10-9-12-7-5-6-8-14(12)17-11-13/h5-8,13,17H,3-4,9-11H2,1-2H3
InChIKeySMZVGIBWIPZZJJ-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314241
3-(benzimidazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314238
3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103313979
(3R)-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 125481085
N-(cyclopropylmethyl)-N-ethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
CID 103314157
3-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84717070
3,3-dimethyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)morpholine
CID 103314104
(3S)-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
CID 124681115
3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314461
3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103313957
3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314466
3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314427

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314260) is 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine is CCc1nc(CC)n(C2CCc3ccccc3NC2)n1.
What is the InChIKey of 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is SMZVGIBWIPZZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-3-15-18-16(4-2)20(19-15)13-10-9-12-7-5-6-8-14(12)17-11-13/h5-8,13,17H,3-4,9-11H2,1-2H3.
What are the key properties of 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 270.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-1,2,4-triazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).