4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline

C10H11ClN4 — CID 61279149

IUPAC4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCc1nc(-c2cc(Cl)ccc2N)n[nH]1
InChIInChI=1S/C10H11ClN4/c1-2-9-13-10(15-14-9)7-5-6(11)3-4-8(7)12/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyQMBXXCSHRBKNLX-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.27
Rot. Bonds2

About 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline

4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61279149) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61279149
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCc1nc(-c2cc(Cl)ccc2N)n[nH]1
InChIInChI=1S/C10H11ClN4/c1-2-9-13-10(15-14-9)7-5-6(11)3-4-8(7)12/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyQMBXXCSHRBKNLX-UHFFFAOYSA-N
XLogP2.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline (CID 61279149) is 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline is CCc1nc(-c2cc(Cl)ccc2N)n[nH]1.
What is the InChIKey of 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is QMBXXCSHRBKNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-2-9-13-10(15-14-9)7-5-6(11)3-4-8(7)12/h3-5H,2,12H2,1H3,(H,13,14,15).
What are the key properties of 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline?
4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 222.68 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).