1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole

C14H16N4O2 — CID 10492403

IUPAC1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(/C=C/CCCCn2cncn2)c1
InChIInChI=1S/C14H16N4O2/c19-18(20)14-8-5-7-13(10-14)6-3-1-2-4-9-17-12-15-11-16-17/h3,5-8,10-12H,1-2,4,9H2/b6-3+
InChIKeyXUTAYVMUCMHIIL-ZZXKWVIFSA-N
MW272.31 g/mol
LogP3.07
Rot. Bonds7

About 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole

1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole (PubChem CID 10492403) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole
PubChem CID10492403
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(/C=C/CCCCn2cncn2)c1
InChIInChI=1S/C14H16N4O2/c19-18(20)14-8-5-7-13(10-14)6-3-1-2-4-9-17-12-15-11-16-17/h3,5-8,10-12H,1-2,4,9H2/b6-3+
InChIKeyXUTAYVMUCMHIIL-ZZXKWVIFSA-N
XLogP3.07
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hex-1-enyl-3-nitrobenzene
CID 54569294
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 2817394
(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
CID 171107622
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
4-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pyrazol-1-yl]butanoate
CID 7353542
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine
CID 79347711

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole?
The IUPAC name of 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole (CID 10492403) is 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole is O=[N+]([O-])c1cccc(/C=C/CCCCn2cncn2)c1.
What is the InChIKey of 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole?
The InChIKey is XUTAYVMUCMHIIL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-18(20)14-8-5-7-13(10-14)6-3-1-2-4-9-17-12-15-11-16-17/h3,5-8,10-12H,1-2,4,9H2/b6-3+.
What are the key properties of 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole?
1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole has a molecular weight of 272.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6-(3-nitrophenyl)hex-5-enyl]-1,2,4-triazole is sourced from PubChem (CID 10492403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).