4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline

C14H20N6 — CID 56737337

IUPAC4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCCN1CCN(c2ccc(N)cc2-n2cnnc2)CC1
InChIInChI=1S/C14H20N6/c1-2-18-5-7-19(8-6-18)13-4-3-12(15)9-14(13)20-10-16-17-11-20/h3-4,9-11H,2,5-8,15H2,1H3
InChIKeyBQFSECRWYIOEGG-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.99
Rot. Bonds3

About 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline

4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 56737337) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID56737337
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCCN1CCN(c2ccc(N)cc2-n2cnnc2)CC1
InChIInChI=1S/C14H20N6/c1-2-18-5-7-19(8-6-18)13-4-3-12(15)9-14(13)20-10-16-17-11-20/h3-4,9-11H,2,5-8,15H2,1H3
InChIKeyBQFSECRWYIOEGG-UHFFFAOYSA-N
XLogP0.99
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline (CID 56737337) is 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline is CCN1CCN(c2ccc(N)cc2-n2cnnc2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is BQFSECRWYIOEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-2-18-5-7-19(8-6-18)13-4-3-12(15)9-14(13)20-10-16-17-11-20/h3-4,9-11H,2,5-8,15H2,1H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline?
4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 272.36 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 56737337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).