1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine

C9H8Cl4N4 — CID 163710683

IUPAC1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine
SMILESClc1ccccc1C(Cl)(Cl)Cl.Nc1ncn[nH]1
InChIInChI=1S/C7H4Cl4.C2H4N4/c8-6-4-2-1-3-5(6)7(9,10)11;3-2-4-1-5-6-2/h1-4H;1H,(H3,3,4,5,6)
InChIKeyKIYAIMZHKGKDKU-UHFFFAOYSA-N
MW314.00 g/mol
LogP3.55
Rot. Bonds

About 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine

1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine (PubChem CID 163710683) has the molecular formula C9H8Cl4N4 and a molecular weight of 314.00 g/mol. Its IUPAC name is 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine
PubChem CID163710683
Molecular FormulaC9H8Cl4N4
Molecular Weight314.00 g/mol
Exact Mass311.95
IUPAC Name1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine
SMILESClc1ccccc1C(Cl)(Cl)Cl.Nc1ncn[nH]1
InChIInChI=1S/C7H4Cl4.C2H4N4/c8-6-4-2-1-3-5(6)7(9,10)11;3-2-4-1-5-6-2/h1-4H;1H,(H3,3,4,5,6)
InChIKeyKIYAIMZHKGKDKU-UHFFFAOYSA-N
XLogP3.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.00
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine?
The IUPAC name of 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine (CID 163710683) is 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine?
The canonical SMILES for 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine is Clc1ccccc1C(Cl)(Cl)Cl.Nc1ncn[nH]1.
What is the InChIKey of 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine?
The InChIKey is KIYAIMZHKGKDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl4.C2H4N4/c8-6-4-2-1-3-5(6)7(9,10)11;3-2-4-1-5-6-2/h1-4H;1H,(H3,3,4,5,6).
What are the key properties of 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine?
1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine has a molecular weight of 314.00 g/mol, XLogP of 3.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(trichloromethyl)benzene;1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 163710683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).