3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole

C6H9Cl2N3 — CID 98306481

IUPAC3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole
SMILESC[C@@H](Cl)c1n[nH]c([C@@H](C)Cl)n1
InChIInChI=1S/C6H9Cl2N3/c1-3(7)5-9-6(4(2)8)11-10-5/h3-4H,1-2H3,(H,9,10,11)/t3-,4-/m1/s1
InChIKeyNEXYHAPKUCSMLC-QWWZWVQMSA-N
MW194.07 g/mol
LogP2.40
Rot. Bonds2

About 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole

3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole (PubChem CID 98306481) has the molecular formula C6H9Cl2N3 and a molecular weight of 194.07 g/mol. Its IUPAC name is 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole
PubChem CID98306481
Molecular FormulaC6H9Cl2N3
Molecular Weight194.07 g/mol
Exact Mass193.02
IUPAC Name3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole
SMILESC[C@@H](Cl)c1n[nH]c([C@@H](C)Cl)n1
InChIInChI=1S/C6H9Cl2N3/c1-3(7)5-9-6(4(2)8)11-10-5/h3-4H,1-2H3,(H,9,10,11)/t3-,4-/m1/s1
InChIKeyNEXYHAPKUCSMLC-QWWZWVQMSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole (CID 98306481) is 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole is C[C@@H](Cl)c1n[nH]c([C@@H](C)Cl)n1.
What is the InChIKey of 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole?
The InChIKey is NEXYHAPKUCSMLC-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H9Cl2N3/c1-3(7)5-9-6(4(2)8)11-10-5/h3-4H,1-2H3,(H,9,10,11)/t3-,4-/m1/s1.
What are the key properties of 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole?
3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole has a molecular weight of 194.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(1R)-1-chloroethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 98306481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).