3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline

C10H7ClN6O — CID 61399080

IUPAC3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ncn[nH]3)no2)c(Cl)c1
InChIInChI=1S/C10H7ClN6O/c11-7-3-5(12)1-2-6(7)10-15-9(17-18-10)8-13-4-14-16-8/h1-4H,12H2,(H,13,14,16)
InChIKeyZMFWGXBYBFUBCF-UHFFFAOYSA-N
MW262.66 g/mol
LogP1.76
Rot. Bonds2

About 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline

3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 61399080) has the molecular formula C10H7ClN6O and a molecular weight of 262.66 g/mol. Its IUPAC name is 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID61399080
Molecular FormulaC10H7ClN6O
Molecular Weight262.66 g/mol
Exact Mass262.04
IUPAC Name3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ncn[nH]3)no2)c(Cl)c1
InChIInChI=1S/C10H7ClN6O/c11-7-3-5(12)1-2-6(7)10-15-9(17-18-10)8-13-4-14-16-8/h1-4H,12H2,(H,13,14,16)
InChIKeyZMFWGXBYBFUBCF-UHFFFAOYSA-N
XLogP1.76
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 61399080) is 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ncn[nH]3)no2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ZMFWGXBYBFUBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6O/c11-7-3-5(12)1-2-6(7)10-15-9(17-18-10)8-13-4-14-16-8/h1-4H,12H2,(H,13,14,16).
What are the key properties of 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 262.66 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 61399080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).