[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol

C10H9ClN4O3 — CID 113301756

IUPAC[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-14-9(5-16)12-13-10(14)7-3-2-6(11)4-8(7)15(17)18/h2-4,16H,5H2,1H3
InChIKeyRNVGGIMWFJYFNX-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.54
Rot. Bonds3

About [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol

[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 113301756) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID113301756
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-14-9(5-16)12-13-10(14)7-3-2-6(11)4-8(7)15(17)18/h2-4,16H,5H2,1H3
InChIKeyRNVGGIMWFJYFNX-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
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

[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396945
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
5-(4-chloro-2-nitrophenyl)-1-methyltetrazole
CID 117063952
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
3-[(4-chloro-2-nitroanilino)methyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 136558973
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
3-(chloromethyl)-5-(5-chloro-2-methylphenyl)-4-methyl-1,2,4-triazole
CID 82890305

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol (CID 113301756) is [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol is Cn1c(CO)nnc1-c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is RNVGGIMWFJYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c1-14-9(5-16)12-13-10(14)7-3-2-6(11)4-8(7)15(17)18/h2-4,16H,5H2,1H3.
What are the key properties of [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 268.66 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113301756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).