trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol

C13H14N4O3 — CID 102735263

IUPACtrans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(-c2ncn([C@H]3CCC[C@@H]3O)n2)cc1
InChIInChI=1S/C13H14N4O3/c18-12-3-1-2-11(12)16-8-14-13(15-16)9-4-6-10(7-5-9)17(19)20/h4-8,11-12,18H,1-3H2/t11-,12-/m0/s1
InChIKeyHSXJMVHDUJAOOZ-RYUDHWBXSA-N
MW274.28 g/mol
LogP1.94
Rot. Bonds3

About trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol

trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol (PubChem CID 102735263) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol
PubChem CID102735263
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nametrans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(-c2ncn([C@H]3CCC[C@@H]3O)n2)cc1
InChIInChI=1S/C13H14N4O3/c18-12-3-1-2-11(12)16-8-14-13(15-16)9-4-6-10(7-5-9)17(19)20/h4-8,11-12,18H,1-3H2/t11-,12-/m0/s1
InChIKeyHSXJMVHDUJAOOZ-RYUDHWBXSA-N
XLogP1.94
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
CID 97185430
3-[(1S,2S)-2-hydroxycyclopentyl]-6-nitroquinazolin-4-one
CID 102735053
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55861475
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole
CID 122423606
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
trans-(1R,2R)-2-(3-propan-2-yl-1,2,4-triazol-1-yl)cyclopentan-1-ol
CID 122235788
trans-(1R,2R)-2-(6-nitroindazol-1-yl)cyclohexan-1-ol
CID 102732364

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol (CID 102735263) is trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(-c2ncn([C@H]3CCC[C@@H]3O)n2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol?
The InChIKey is HSXJMVHDUJAOOZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12-3-1-2-11(12)16-8-14-13(15-16)9-4-6-10(7-5-9)17(19)20/h4-8,11-12,18H,1-3H2/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol?
trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol has a molecular weight of 274.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 102735263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).