4-chloro-2-(1-ethyltriazol-4-yl)aniline

C10H11ClN4 — CID 21439079

IUPAC4-chloro-2-(1-ethyltriazol-4-yl)aniline
SMILESCCn1cc(-c2cc(Cl)ccc2N)nn1
InChIInChI=1S/C10H11ClN4/c1-2-15-6-10(13-14-15)8-5-7(11)3-4-9(8)12/h3-6H,2,12H2,1H3
InChIKeyNNUFJSKFOHPICR-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.20
Rot. Bonds2

About 4-chloro-2-(1-ethyltriazol-4-yl)aniline

4-chloro-2-(1-ethyltriazol-4-yl)aniline (PubChem CID 21439079) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 4-chloro-2-(1-ethyltriazol-4-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(1-ethyltriazol-4-yl)aniline
PubChem CID21439079
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name4-chloro-2-(1-ethyltriazol-4-yl)aniline
SMILESCCn1cc(-c2cc(Cl)ccc2N)nn1
InChIInChI=1S/C10H11ClN4/c1-2-15-6-10(13-14-15)8-5-7(11)3-4-9(8)12/h3-6H,2,12H2,1H3
InChIKeyNNUFJSKFOHPICR-UHFFFAOYSA-N
XLogP2.20
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-ethyltriazol-4-yl)aniline?
The IUPAC name of 4-chloro-2-(1-ethyltriazol-4-yl)aniline (CID 21439079) is 4-chloro-2-(1-ethyltriazol-4-yl)aniline.
What is the SMILES notation for 4-chloro-2-(1-ethyltriazol-4-yl)aniline?
The canonical SMILES for 4-chloro-2-(1-ethyltriazol-4-yl)aniline is CCn1cc(-c2cc(Cl)ccc2N)nn1.
What is the InChIKey of 4-chloro-2-(1-ethyltriazol-4-yl)aniline?
The InChIKey is NNUFJSKFOHPICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-2-15-6-10(13-14-15)8-5-7(11)3-4-9(8)12/h3-6H,2,12H2,1H3.
What are the key properties of 4-chloro-2-(1-ethyltriazol-4-yl)aniline?
4-chloro-2-(1-ethyltriazol-4-yl)aniline has a molecular weight of 222.68 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-ethyltriazol-4-yl)aniline is sourced from PubChem (CID 21439079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).