[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine

C14H16Cl2N4 — CID 94943290

IUPAC[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2c(Cl)cccc2Cl)c1C1CCC1
InChIInChI=1S/C14H16Cl2N4/c15-11-5-2-6-12(16)10(11)8-20-14(9-3-1-4-9)13(7-17)18-19-20/h2,5-6,9H,1,3-4,7-8,17H2
InChIKeySPGJDBBFVBRZIY-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.36
Rot. Bonds4

About [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine

[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine (PubChem CID 94943290) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine
PubChem CID94943290
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2c(Cl)cccc2Cl)c1C1CCC1
InChIInChI=1S/C14H16Cl2N4/c15-11-5-2-6-12(16)10(11)8-20-14(9-3-1-4-9)13(7-17)18-19-20/h2,5-6,9H,1,3-4,7-8,17H2
InChIKeySPGJDBBFVBRZIY-UHFFFAOYSA-N
XLogP3.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943286
[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine
CID 82203673
[1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazol-4-yl]methanamine
CID 82203359
[5-cyclohexyl-1-[(3-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 82211827
[5-cyclopropyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203271
(5-cyclopropyl-1-ethyltriazol-4-yl)methanamine
CID 82207448
[1-[(4-chlorophenyl)methyl]-5-cyclobutyltriazol-4-yl]methanol
CID 82203350
[1,5-di(cyclobutyl)triazol-4-yl]methanamine
CID 105459690
[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94943519
3-[4-(aminomethyl)-5-cyclobutyltriazol-1-yl]propane-1,2-diol
CID 82210390
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
CID 82195258
[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine
CID 82203156

Frequently Asked Questions

What is the IUPAC name of [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine (CID 94943290) is [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine is NCc1nnn(Cc2c(Cl)cccc2Cl)c1C1CCC1.
What is the InChIKey of [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine?
The InChIKey is SPGJDBBFVBRZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4/c15-11-5-2-6-12(16)10(11)8-20-14(9-3-1-4-9)13(7-17)18-19-20/h2,5-6,9H,1,3-4,7-8,17H2.
What are the key properties of [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine?
[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine has a molecular weight of 311.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 94943290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).