4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline

C14H10Cl2N4 — CID 82222250

IUPAC4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline
SMILESNc1ccc(-n2nncc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H10Cl2N4/c15-12-6-1-9(7-13(12)16)14-8-18-19-20(14)11-4-2-10(17)3-5-11/h1-8H,17H2
InChIKeyDKJMLPLVHRJOLW-UHFFFAOYSA-N
MW305.17 g/mol
LogP3.82
Rot. Bonds2

About 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline

4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline (PubChem CID 82222250) has the molecular formula C14H10Cl2N4 and a molecular weight of 305.17 g/mol. Its IUPAC name is 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline
PubChem CID82222250
Molecular FormulaC14H10Cl2N4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline
SMILESNc1ccc(-n2nncc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H10Cl2N4/c15-12-6-1-9(7-13(12)16)14-8-18-19-20(14)11-4-2-10(17)3-5-11/h1-8H,17H2
InChIKeyDKJMLPLVHRJOLW-UHFFFAOYSA-N
XLogP3.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline?
The IUPAC name of 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline (CID 82222250) is 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline.
What is the SMILES notation for 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline?
The canonical SMILES for 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline is Nc1ccc(-n2nncc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline?
The InChIKey is DKJMLPLVHRJOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4/c15-12-6-1-9(7-13(12)16)14-8-18-19-20(14)11-4-2-10(17)3-5-11/h1-8H,17H2.
What are the key properties of 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline?
4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline has a molecular weight of 305.17 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline is sourced from PubChem (CID 82222250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).