[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol

C17H21N5O3 — CID 133437842

IUPAC[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C17H21N5O3/c23-10-12-1-4-15(22(24)25)16(9-12)20-7-5-13(6-8-20)17-19-18-11-21(17)14-2-3-14/h1,4,9,11,13-14,23H,2-3,5-8,10H2
InChIKeyUWCOSEWJSAGHCW-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.40
Rot. Bonds5

About [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol

[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol (PubChem CID 133437842) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
PubChem CID133437842
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C17H21N5O3/c23-10-12-1-4-15(22(24)25)16(9-12)20-7-5-13(6-8-20)17-19-18-11-21(17)14-2-3-14/h1,4,9,11,13-14,23H,2-3,5-8,10H2
InChIKeyUWCOSEWJSAGHCW-UHFFFAOYSA-N
XLogP2.40
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[4-nitro-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methanol
CID 133438802
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
CID 133448726
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
CID 133437985
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
The IUPAC name of [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol (CID 133437842) is [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1N1CCC(c2nncn2C2CC2)CC1.
What is the InChIKey of [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
The InChIKey is UWCOSEWJSAGHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-10-12-1-4-15(22(24)25)16(9-12)20-7-5-13(6-8-20)17-19-18-11-21(17)14-2-3-14/h1,4,9,11,13-14,23H,2-3,5-8,10H2.
What are the key properties of [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol?
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol has a molecular weight of 343.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).