[5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol

C11H10Cl3N3O — CID 94943704

IUPAC[5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol
SMILESCc1c(CO)nnn1Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl3N3O/c1-6-10(5-18)15-16-17(6)4-7-8(12)2-3-9(13)11(7)14/h2-3,18H,4-5H2,1H3
InChIKeyXFYZJYQSXIZMNC-UHFFFAOYSA-N
MW306.58 g/mol
LogP3.09
Rot. Bonds3

About [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol

[5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol (PubChem CID 94943704) has the molecular formula C11H10Cl3N3O and a molecular weight of 306.58 g/mol. Its IUPAC name is [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol
PubChem CID94943704
Molecular FormulaC11H10Cl3N3O
Molecular Weight306.58 g/mol
Exact Mass304.99
IUPAC Name[5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol
SMILESCc1c(CO)nnn1Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl3N3O/c1-6-10(5-18)15-16-17(6)4-7-8(12)2-3-9(13)11(7)14/h2-3,18H,4-5H2,1H3
InChIKeyXFYZJYQSXIZMNC-UHFFFAOYSA-N
XLogP3.09
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl]methanol
CID 82203375
(1-ethyl-5-methyltriazol-4-yl)methanol
CID 82207210
[1-[2-(4-chlorophenoxy)ethyl]-5-methyltriazol-4-yl]methanol
CID 82209227
5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile
CID 94943705
[3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazol-4-yl]methylamino]-5-(hydroxymethyl)phenyl]methanol
CID 42603357
[1-(3-aminopropyl)-5-methyltriazol-4-yl]methanol
CID 115013739
[1-[(3,4-dichlorophenyl)methyl]-5-propyltriazol-4-yl]methanol
CID 82204190
[1-[(2-chlorophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]methanol
CID 94943250
[5-(3,4-dichlorophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208626
[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine
CID 82204215
[1-[(2-chlorophenyl)methyl]-5-(methoxymethyl)triazol-4-yl]methanol
CID 82203421
[1-butyl-5-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82205346

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol?
The IUPAC name of [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol (CID 94943704) is [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol.
What is the SMILES notation for [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol?
The canonical SMILES for [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol is Cc1c(CO)nnn1Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol?
The InChIKey is XFYZJYQSXIZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3O/c1-6-10(5-18)15-16-17(6)4-7-8(12)2-3-9(13)11(7)14/h2-3,18H,4-5H2,1H3.
What are the key properties of [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol?
[5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol has a molecular weight of 306.58 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol is sourced from PubChem (CID 94943704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).