7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C15H18N4 — CID 42274845

IUPAC7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC(=C/c1ccccc1)\CN1CCc2nncn2CC1
InChIInChI=1S/C15H18N4/c1-2-5-14(6-3-1)7-4-9-18-10-8-15-17-16-13-19(15)12-11-18/h1-7,13H,8-12H2/b7-4+
InChIKeyNUMHQIRCKHWKQO-QPJJXVBHSA-N
MW254.34 g/mol
LogP1.85
Rot. Bonds3

About 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 42274845) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID42274845
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESC(=C/c1ccccc1)\CN1CCc2nncn2CC1
InChIInChI=1S/C15H18N4/c1-2-5-14(6-3-1)7-4-9-18-10-8-15-17-16-13-19(15)12-11-18/h1-7,13H,8-12H2/b7-4+
InChIKeyNUMHQIRCKHWKQO-QPJJXVBHSA-N
XLogP1.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

1-[(E)-3-phenylprop-2-enyl]azepane
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CID 4021995
3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26321948
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
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2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-6-pyrazol-1-ylpyridazine
CID 171148555
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-6-pyrazol-1-ylpyridazine
CID 146079974
7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29217251
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
7-[(3-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 29088594
1-(2-chlorophenyl)-4-(3-phenylprop-2-enyl)piperazine
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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 42274845) is 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is C(=C/c1ccccc1)\CN1CCc2nncn2CC1.
What is the InChIKey of 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is NUMHQIRCKHWKQO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18N4/c1-2-5-14(6-3-1)7-4-9-18-10-8-15-17-16-13-19(15)12-11-18/h1-7,13H,8-12H2/b7-4+.
What are the key properties of 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 254.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 42274845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).