4-[5-(4-chlorophenyl)triazol-1-yl]aniline

C14H11ClN4 — CID 3683814

IUPAC4-[5-(4-chlorophenyl)triazol-1-yl]aniline
SMILESNc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClN4/c15-11-3-1-10(2-4-11)14-9-17-18-19(14)13-7-5-12(16)6-8-13/h1-9H,16H2
InChIKeyBEVULQKJBVOZRJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.17
Rot. Bonds2

About 4-[5-(4-chlorophenyl)triazol-1-yl]aniline

4-[5-(4-chlorophenyl)triazol-1-yl]aniline (PubChem CID 3683814) has the molecular formula C14H11ClN4 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)triazol-1-yl]aniline
PubChem CID3683814
Molecular FormulaC14H11ClN4
Molecular Weight270.72 g/mol
Exact Mass270.07
IUPAC Name4-[5-(4-chlorophenyl)triazol-1-yl]aniline
SMILESNc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H11ClN4/c15-11-3-1-10(2-4-11)14-9-17-18-19(14)13-7-5-12(16)6-8-13/h1-9H,16H2
InChIKeyBEVULQKJBVOZRJ-UHFFFAOYSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.17
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-(4-chlorophenyl)triazol-1-yl]aniline?
The IUPAC name of 4-[5-(4-chlorophenyl)triazol-1-yl]aniline (CID 3683814) is 4-[5-(4-chlorophenyl)triazol-1-yl]aniline.
What is the SMILES notation for 4-[5-(4-chlorophenyl)triazol-1-yl]aniline?
The canonical SMILES for 4-[5-(4-chlorophenyl)triazol-1-yl]aniline is Nc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)triazol-1-yl]aniline?
The InChIKey is BEVULQKJBVOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4/c15-11-3-1-10(2-4-11)14-9-17-18-19(14)13-7-5-12(16)6-8-13/h1-9H,16H2.
What are the key properties of 4-[5-(4-chlorophenyl)triazol-1-yl]aniline?
4-[5-(4-chlorophenyl)triazol-1-yl]aniline has a molecular weight of 270.72 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)triazol-1-yl]aniline is sourced from PubChem (CID 3683814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).