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

C9H7ClN4O3 — CID 62400515

IUPAC[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1-n1cc(CO)nn1
InChIInChI=1S/C9H7ClN4O3/c10-6-1-2-8(9(3-6)14(16)17)13-4-7(5-15)11-12-13/h1-4,15H,5H2
InChIKeyZMBRMMJPPLGREE-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.32
Rot. Bonds3

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

[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol (PubChem CID 62400515) has the molecular formula C9H7ClN4O3 and a molecular weight of 254.63 g/mol. Its IUPAC name is [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
PubChem CID62400515
Molecular FormulaC9H7ClN4O3
Molecular Weight254.63 g/mol
Exact Mass254.02
IUPAC Name[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1-n1cc(CO)nn1
InChIInChI=1S/C9H7ClN4O3/c10-6-1-2-8(9(3-6)14(16)17)13-4-7(5-15)11-12-13/h1-4,15H,5H2
InChIKeyZMBRMMJPPLGREE-UHFFFAOYSA-N
XLogP1.32
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.32
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

[1-(4-chloro-2-nitrophenyl)triazol-4-yl]-trimethylsilane
CID 162758143
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 55066901
4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
CID 81444786
[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
4-[(4-chloro-2-nitrophenoxy)methyl]-1-(2-chlorophenyl)triazole
CID 141447831
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol?
The IUPAC name of [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol (CID 62400515) is [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol.
What is the SMILES notation for [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol?
The canonical SMILES for [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol is O=[N+]([O-])c1cc(Cl)ccc1-n1cc(CO)nn1.
What is the InChIKey of [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol?
The InChIKey is ZMBRMMJPPLGREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3/c10-6-1-2-8(9(3-6)14(16)17)13-4-7(5-15)11-12-13/h1-4,15H,5H2.
What are the key properties of [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol?
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol has a molecular weight of 254.63 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol is sourced from PubChem (CID 62400515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).