[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine

C9H8Cl2N4 — CID 62054269

IUPAC[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C9H8Cl2N4/c10-8-2-1-7(3-9(8)11)15-5-6(4-12)13-14-15/h1-3,5H,4,12H2
InChIKeyOYKHGRSYYZRIMH-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.03
Rot. Bonds2

About [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine

[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine (PubChem CID 62054269) has the molecular formula C9H8Cl2N4 and a molecular weight of 243.10 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine
PubChem CID62054269
Molecular FormulaC9H8Cl2N4
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C9H8Cl2N4/c10-8-2-1-7(3-9(8)11)15-5-6(4-12)13-14-15/h1-3,5H,4,12H2
InChIKeyOYKHGRSYYZRIMH-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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)triazol-4-yl]methanamine?
The IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine (CID 62054269) is [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine is NCc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine?
The InChIKey is OYKHGRSYYZRIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4/c10-8-2-1-7(3-9(8)11)15-5-6(4-12)13-14-15/h1-3,5H,4,12H2.
What are the key properties of [1-(3,4-dichlorophenyl)triazol-4-yl]methanamine?
[1-(3,4-dichlorophenyl)triazol-4-yl]methanamine has a molecular weight of 243.10 g/mol, XLogP of 2.03, 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)triazol-4-yl]methanamine is sourced from PubChem (CID 62054269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).