3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol

C14H18N4O3 — CID 115919393

IUPAC3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
SMILESCCC(O)(CC)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H18N4O3/c1-3-14(19,4-2)9-17-10-15-13(16-17)11-5-7-12(8-6-11)18(20)21/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyWASXOSJRTQMHPT-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.40
Rot. Bonds6

About 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol

3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol (PubChem CID 115919393) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
PubChem CID115919393
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
SMILESCCC(O)(CC)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H18N4O3/c1-3-14(19,4-2)9-17-10-15-13(16-17)11-5-7-12(8-6-11)18(20)21/h5-8,10,19H,3-4,9H2,1-2H3
InChIKeyWASXOSJRTQMHPT-UHFFFAOYSA-N
XLogP2.40
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.40
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

(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
1-[(4-tert-butylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617747
N-ethyl-2-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]prop-2-en-1-amine
CID 103072949
propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
CID 115601911
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
2-[4-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]butyl]isoindole-1,3-dione
CID 60617693
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-[2-(3-methylphenoxy)ethyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617632
1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95383366
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol?
The IUPAC name of 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol (CID 115919393) is 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol?
The canonical SMILES for 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol is CCC(O)(CC)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol?
The InChIKey is WASXOSJRTQMHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-14(19,4-2)9-17-10-15-13(16-17)11-5-7-12(8-6-11)18(20)21/h5-8,10,19H,3-4,9H2,1-2H3.
What are the key properties of 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol?
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol has a molecular weight of 290.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol is sourced from PubChem (CID 115919393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).