3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline

C10H10Cl2N4 — CID 107051639

IUPAC3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCc1nc(-c2c(Cl)ccc(Cl)c2N)n[nH]1
InChIInChI=1S/C10H10Cl2N4/c1-2-7-14-10(16-15-7)8-5(11)3-4-6(12)9(8)13/h3-4H,2,13H2,1H3,(H,14,15,16)
InChIKeyQZQALYRRJBMLQY-UHFFFAOYSA-N
MW257.12 g/mol
LogP2.92
Rot. Bonds2

About 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline

3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 107051639) has the molecular formula C10H10Cl2N4 and a molecular weight of 257.12 g/mol. Its IUPAC name is 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID107051639
Molecular FormulaC10H10Cl2N4
Molecular Weight257.12 g/mol
Exact Mass256.03
IUPAC Name3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCc1nc(-c2c(Cl)ccc(Cl)c2N)n[nH]1
InChIInChI=1S/C10H10Cl2N4/c1-2-7-14-10(16-15-7)8-5(11)3-4-6(12)9(8)13/h3-4H,2,13H2,1H3,(H,14,15,16)
InChIKeyQZQALYRRJBMLQY-UHFFFAOYSA-N
XLogP2.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline (CID 107051639) is 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline is CCc1nc(-c2c(Cl)ccc(Cl)c2N)n[nH]1.
What is the InChIKey of 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is QZQALYRRJBMLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N4/c1-2-7-14-10(16-15-7)8-5(11)3-4-6(12)9(8)13/h3-4H,2,13H2,1H3,(H,14,15,16).
What are the key properties of 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 257.12 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 107051639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).