1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine

C16H18ClN5O2 — CID 75397530

IUPAC1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCCC(c3nncn3C3CC3)C2)c(Cl)c1
InChIInChI=1S/C16H18ClN5O2/c17-14-8-13(22(23)24)5-6-15(14)20-7-1-2-11(9-20)16-19-18-10-21(16)12-3-4-12/h5-6,8,10-12H,1-4,7,9H2
InChIKeyJTABBCMCNGNZLC-UHFFFAOYSA-N
MW347.81 g/mol
LogP3.56
Rot. Bonds4

About 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine

1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 75397530) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
PubChem CID75397530
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCCC(c3nncn3C3CC3)C2)c(Cl)c1
InChIInChI=1S/C16H18ClN5O2/c17-14-8-13(22(23)24)5-6-15(14)20-7-1-2-11(9-20)16-19-18-10-21(16)12-3-4-12/h5-6,8,10-12H,1-4,7,9H2
InChIKeyJTABBCMCNGNZLC-UHFFFAOYSA-N
XLogP3.56
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448933
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile
CID 18101762
6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 133422956
[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 138009062
5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide
CID 40809092

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine (CID 75397530) is 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine is O=[N+]([O-])c1ccc(N2CCCC(c3nncn3C3CC3)C2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is JTABBCMCNGNZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c17-14-8-13(22(23)24)5-6-15(14)20-7-1-2-11(9-20)16-19-18-10-21(16)12-3-4-12/h5-6,8,10-12H,1-4,7,9H2.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine?
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 347.81 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 75397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).