3,5-bis(chloromethyl)-1,2,4-triazol-4-amine

C4H6Cl2N4 — CID 2794180

IUPAC3,5-bis(chloromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(CCl)nnc1CCl
InChIInChI=1S/C4H6Cl2N4/c5-1-3-8-9-4(2-6)10(3)7/h1-2,7H2
InChIKeyYWYBYSYWJPGLGZ-UHFFFAOYSA-N
MW181.03 g/mol
LogP0.47
Rot. Bonds2

About 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine

3,5-bis(chloromethyl)-1,2,4-triazol-4-amine (PubChem CID 2794180) has the molecular formula C4H6Cl2N4 and a molecular weight of 181.03 g/mol. Its IUPAC name is 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3,5-bis(chloromethyl)-1,2,4-triazol-4-amine
PubChem CID2794180
Molecular FormulaC4H6Cl2N4
Molecular Weight181.03 g/mol
Exact Mass180.00
IUPAC Name3,5-bis(chloromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(CCl)nnc1CCl
InChIInChI=1S/C4H6Cl2N4/c5-1-3-8-9-4(2-6)10(3)7/h1-2,7H2
InChIKeyYWYBYSYWJPGLGZ-UHFFFAOYSA-N
XLogP0.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine (CID 2794180) is 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine is Nn1c(CCl)nnc1CCl.
What is the InChIKey of 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine?
The InChIKey is YWYBYSYWJPGLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2N4/c5-1-3-8-9-4(2-6)10(3)7/h1-2,7H2.
What are the key properties of 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine?
3,5-bis(chloromethyl)-1,2,4-triazol-4-amine has a molecular weight of 181.03 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(chloromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2794180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).