(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one

C16H17N5O3 — CID 98479688

IUPAC(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccccc1[N+](=O)[O-])N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H17N5O3/c22-16(8-7-13-4-1-2-6-15(13)21(23)24)19-9-3-5-14(10-19)20-12-17-11-18-20/h1-2,4,6-8,11-12,14H,3,5,9-10H2/b8-7-/t14-/m0/s1
InChIKeyASYYRDVMBSGESS-DANTVBBOSA-N
MW327.34 g/mol
LogP2.06
Rot. Bonds4

About (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one

(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 98479688) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID98479688
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccccc1[N+](=O)[O-])N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H17N5O3/c22-16(8-7-13-4-1-2-6-15(13)21(23)24)19-9-3-5-14(10-19)20-12-17-11-18-20/h1-2,4,6-8,11-12,14H,3,5,9-10H2/b8-7-/t14-/m0/s1
InChIKeyASYYRDVMBSGESS-DANTVBBOSA-N
XLogP2.06
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
CID 51726244
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
(E)-3-(4-fluoro-2-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 95616198
N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 55813978
(2R)-N-(2-nitrophenyl)-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propanamide
CID 100858045
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
2-phenyl-2-pyrrolidin-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 71878582
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761368
(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 73330563
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one (CID 98479688) is (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C\c1ccccc1[N+](=O)[O-])N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ASYYRDVMBSGESS-DANTVBBOSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-16(8-7-13-4-1-2-6-15(13)21(23)24)19-9-3-5-14(10-19)20-12-17-11-18-20/h1-2,4,6-8,11-12,14H,3,5,9-10H2/b8-7-/t14-/m0/s1.
What are the key properties of (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one?
(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 327.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 98479688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).