1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol

C10H9ClN4O3 — CID 81444368

IUPAC1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9ClN4O3/c1-6(16)8-5-14(13-12-8)9-3-2-7(11)4-10(9)15(17)18/h2-6,16H,1H3
InChIKeyZURLNSWCCJTTAJ-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.88
Rot. Bonds3

About 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol

1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol (PubChem CID 81444368) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
PubChem CID81444368
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9ClN4O3/c1-6(16)8-5-14(13-12-8)9-3-2-7(11)4-10(9)15(17)18/h2-6,16H,1H3
InChIKeyZURLNSWCCJTTAJ-UHFFFAOYSA-N
XLogP1.88
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.88
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

4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
CID 81444786
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]-trimethylsilane
CID 162758143
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
CID 81444834
1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
CID 82866649
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
4-(1-bromoethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444422
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol?
The IUPAC name of 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol (CID 81444368) is 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol is CC(O)c1cn(-c2ccc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol?
The InChIKey is ZURLNSWCCJTTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c1-6(16)8-5-14(13-12-8)9-3-2-7(11)4-10(9)15(17)18/h2-6,16H,1H3.
What are the key properties of 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol?
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol has a molecular weight of 268.66 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol is sourced from PubChem (CID 81444368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).