1-[(3,4-dichlorophenyl)methyl]triazol-4-amine

C9H8Cl2N4 — CID 79529264

IUPAC1-[(3,4-dichlorophenyl)methyl]triazol-4-amine
SMILESNc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C9H8Cl2N4/c10-7-2-1-6(3-8(7)11)4-15-5-9(12)13-14-15/h1-3,5H,4,12H2
InChIKeyMAEFZTQFVJMAGM-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.22
Rot. Bonds2

About 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine

1-[(3,4-dichlorophenyl)methyl]triazol-4-amine (PubChem CID 79529264) has the molecular formula C9H8Cl2N4 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]triazol-4-amine
PubChem CID79529264
Molecular FormulaC9H8Cl2N4
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name1-[(3,4-dichlorophenyl)methyl]triazol-4-amine
SMILESNc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C9H8Cl2N4/c10-7-2-1-6(3-8(7)11)4-15-5-9(12)13-14-15/h1-3,5H,4,12H2
InChIKeyMAEFZTQFVJMAGM-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine (CID 79529264) is 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine is Nc1cn(Cc2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
The InChIKey is MAEFZTQFVJMAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4/c10-7-2-1-6(3-8(7)11)4-15-5-9(12)13-14-15/h1-3,5H,4,12H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]triazol-4-amine?
1-[(3,4-dichlorophenyl)methyl]triazol-4-amine has a molecular weight of 243.10 g/mol, XLogP of 2.22, 2 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]triazol-4-amine is sourced from PubChem (CID 79529264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).