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

C10H9Cl3N4 — CID 82204215

IUPAC[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2c(Cl)ccc(Cl)c2Cl)nn1
InChIInChI=1S/C10H9Cl3N4/c11-8-1-2-9(12)10(13)7(8)5-17-4-6(3-14)15-16-17/h1-2,4H,3,5,14H2
InChIKeyNKOZMWGPCDDWBO-UHFFFAOYSA-N
MW291.57 g/mol
LogP2.75
Rot. Bonds3

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

[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine (PubChem CID 82204215) has the molecular formula C10H9Cl3N4 and a molecular weight of 291.57 g/mol. Its IUPAC name is [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine
PubChem CID82204215
Molecular FormulaC10H9Cl3N4
Molecular Weight291.57 g/mol
Exact Mass289.99
IUPAC Name[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2c(Cl)ccc(Cl)c2Cl)nn1
InChIInChI=1S/C10H9Cl3N4/c11-8-1-2-9(12)10(13)7(8)5-17-4-6(3-14)15-16-17/h1-2,4H,3,5,14H2
InChIKeyNKOZMWGPCDDWBO-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 52.75
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-[[3,5-bis[[4-(aminomethyl)triazol-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]triazol-4-yl]methanamine
CID 172508919
[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
2-[4-(aminomethyl)triazol-1-yl]-1-(2,3-dichlorophenyl)ethanone
CID 116599731
[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methanamine
CID 55078167
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]methanamine
CID 62055899
4-(2-chloroethyl)-1-[(2-chloro-6-fluorophenyl)methyl]triazole
CID 62399901
[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 107309596
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
bis([1-[(2-bromophenyl)methyl]triazol-4-yl]methanamine);trihydrochloride
CID 163346129
[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine
CID 62053944
1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide
CID 21282594

Frequently Asked Questions

What is the IUPAC name of [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine (CID 82204215) is [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine is NCc1cn(Cc2c(Cl)ccc(Cl)c2Cl)nn1.
What is the InChIKey of [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine?
The InChIKey is NKOZMWGPCDDWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3N4/c11-8-1-2-9(12)10(13)7(8)5-17-4-6(3-14)15-16-17/h1-2,4H,3,5,14H2.
What are the key properties of [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine?
[1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine has a molecular weight of 291.57 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 82204215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).