[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine

C14H18Cl2N4 — CID 94943700

IUPAC[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine
SMILESCC(C)Cc1c(CN)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N4/c1-9(2)5-14-13(7-17)18-19-20(14)8-10-3-4-11(15)12(16)6-10/h3-4,6,9H,5,7-8,17H2,1-2H3
InChIKeyXZKCAXXYJBAICW-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.29
Rot. Bonds5

About [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine

[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine (PubChem CID 94943700) has the molecular formula C14H18Cl2N4 and a molecular weight of 313.23 g/mol. Its IUPAC name is [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine
PubChem CID94943700
Molecular FormulaC14H18Cl2N4
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC Name[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine
SMILESCC(C)Cc1c(CN)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N4/c1-9(2)5-14-13(7-17)18-19-20(14)8-10-3-4-11(15)12(16)6-10/h3-4,6,9H,5,7-8,17H2,1-2H3
InChIKeyXZKCAXXYJBAICW-UHFFFAOYSA-N
XLogP3.29
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581
[1-[(3,4-dichlorophenyl)methyl]-5-propyltriazol-4-yl]methanol
CID 82204190
[5-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203355
2-[4-(aminomethyl)-5-(2-methylpropyl)triazol-1-yl]acetonitrile
CID 82206632
[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine
CID 82204281
[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943407
(1,5-dibenzyltriazol-4-yl)methanamine
CID 82203152
(1-benzyl-5-propyltriazol-4-yl)methanamine
CID 82203130
[5-butyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203267
[5-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methanamine
CID 82211136
[1-[(2,4-dichlorophenyl)methyl]-5-ethyltriazol-4-yl]methanamine
CID 82203709
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
CID 82209707

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine?
The IUPAC name of [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine (CID 94943700) is [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine is CC(C)Cc1c(CN)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine?
The InChIKey is XZKCAXXYJBAICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4/c1-9(2)5-14-13(7-17)18-19-20(14)8-10-3-4-11(15)12(16)6-10/h3-4,6,9H,5,7-8,17H2,1-2H3.
What are the key properties of [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine?
[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine has a molecular weight of 313.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94943700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).