1-(2,3,5-trichlorophenyl)triazole

C8H4Cl3N3 — CID 146424938

IUPAC1-(2,3,5-trichlorophenyl)triazole
SMILESClc1cc(Cl)c(Cl)c(-n2ccnn2)c1
InChIInChI=1S/C8H4Cl3N3/c9-5-3-6(10)8(11)7(4-5)14-2-1-12-13-14/h1-4H
InChIKeyPMPURYKUZUAVPC-UHFFFAOYSA-N
MW248.50 g/mol
LogP3.23
Rot. Bonds1

About 1-(2,3,5-trichlorophenyl)triazole

1-(2,3,5-trichlorophenyl)triazole (PubChem CID 146424938) has the molecular formula C8H4Cl3N3 and a molecular weight of 248.50 g/mol. Its IUPAC name is 1-(2,3,5-trichlorophenyl)triazole.

Molecular Properties

Compound Name1-(2,3,5-trichlorophenyl)triazole
PubChem CID146424938
Molecular FormulaC8H4Cl3N3
Molecular Weight248.50 g/mol
Exact Mass246.95
IUPAC Name1-(2,3,5-trichlorophenyl)triazole
SMILESClc1cc(Cl)c(Cl)c(-n2ccnn2)c1
InChIInChI=1S/C8H4Cl3N3/c9-5-3-6(10)8(11)7(4-5)14-2-1-12-13-14/h1-4H
InChIKeyPMPURYKUZUAVPC-UHFFFAOYSA-N
XLogP3.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)triazole
CID 169324324
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazole
CID 91517519
3-chloro-2-(triazol-1-yl)benzaldehyde
CID 154067436
1-[2-(chloromethyl)phenyl]triazole
CID 140640955
1-(3-iodo-2-methylphenyl)triazole
CID 155330086
4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methylpyrimidine
CID 152539675
1-[(3,5-dichlorophenyl)methyl]triazole
CID 167791841
3,5-bis(triazol-1-yl)pyridine
CID 164853015
1-(2-bromo-4-methylphenyl)triazole
CID 84700534
4-fluoro-2-(triazol-1-yl)aniline
CID 84656326
cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 167795181
copper;1-(2-methylphenyl)triazole
CID 141369525

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trichlorophenyl)triazole?
The IUPAC name of 1-(2,3,5-trichlorophenyl)triazole (CID 146424938) is 1-(2,3,5-trichlorophenyl)triazole.
What is the SMILES notation for 1-(2,3,5-trichlorophenyl)triazole?
The canonical SMILES for 1-(2,3,5-trichlorophenyl)triazole is Clc1cc(Cl)c(Cl)c(-n2ccnn2)c1.
What is the InChIKey of 1-(2,3,5-trichlorophenyl)triazole?
The InChIKey is PMPURYKUZUAVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3N3/c9-5-3-6(10)8(11)7(4-5)14-2-1-12-13-14/h1-4H.
What are the key properties of 1-(2,3,5-trichlorophenyl)triazole?
1-(2,3,5-trichlorophenyl)triazole has a molecular weight of 248.50 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trichlorophenyl)triazole is sourced from PubChem (CID 146424938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).