(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide

C20H24N6O3 — CID 9093077

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C20H24N6O3/c27-18(22-23-19(28)15-25-12-6-2-5-9-20(25)29)11-10-17-14-26(24-21-17)13-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,14H,2,5-6,9,12-13,15H2,(H,22,27)(H,23,28)/b11-10+
InChIKeyREULSPFNMVRVMX-ZHACJKMWSA-N
MW396.45 g/mol
LogP0.89
Rot. Bonds6

About (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide

(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide (PubChem CID 9093077) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
PubChem CID9093077
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C20H24N6O3/c27-18(22-23-19(28)15-25-12-6-2-5-9-20(25)29)11-10-17-14-26(24-21-17)13-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,14H,2,5-6,9,12-13,15H2,(H,22,27)(H,23,28)/b11-10+
InChIKeyREULSPFNMVRVMX-ZHACJKMWSA-N
XLogP0.89
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092555
N'-[2-(2-oxoazepan-1-yl)acetyl]-3-phenylpropanehydrazide
CID 9218984
(E)-3-(4-fluorophenyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide
CID 9219034
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9087576
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
2-[4-[(2-oxopiperidin-1-yl)methyl]triazol-1-yl]-N-phenylmethoxyacetamide
CID 166251293
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide (CID 9093077) is (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)NNC(=O)CN1CCCCCC1=O.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
The InChIKey is REULSPFNMVRVMX-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H24N6O3/c27-18(22-23-19(28)15-25-12-6-2-5-9-20(25)29)11-10-17-14-26(24-21-17)13-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,14H,2,5-6,9,12-13,15H2,(H,22,27)(H,23,28)/b11-10+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide?
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide has a molecular weight of 396.45 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2-oxoazepan-1-yl)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 9093077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).