4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate

C10H11ClN4O — CID 4976786

IUPAC4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate
SMILESCC(N[n+]1cn[nH]c1)c1cc(Cl)ccc1[O-]
InChIInChI=1S/C10H11ClN4O/c1-7(14-15-5-12-13-6-15)9-4-8(11)2-3-10(9)16/h2-7,14,16H,1H3
InChIKeyFJVNVFKWUSPLRI-UHFFFAOYSA-N
MW238.68 g/mol
LogP0.73
Rot. Bonds3

About 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate

4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate (PubChem CID 4976786) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate
PubChem CID4976786
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate
SMILESCC(N[n+]1cn[nH]c1)c1cc(Cl)ccc1[O-]
InChIInChI=1S/C10H11ClN4O/c1-7(14-15-5-12-13-6-15)9-4-8(11)2-3-10(9)16/h2-7,14,16H,1H3
InChIKeyFJVNVFKWUSPLRI-UHFFFAOYSA-N
XLogP0.73
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate?
The IUPAC name of 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate (CID 4976786) is 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate.
What is the SMILES notation for 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate?
The canonical SMILES for 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate is CC(N[n+]1cn[nH]c1)c1cc(Cl)ccc1[O-].
What is the InChIKey of 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate?
The InChIKey is FJVNVFKWUSPLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c1-7(14-15-5-12-13-6-15)9-4-8(11)2-3-10(9)16/h2-7,14,16H,1H3.
What are the key properties of 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate?
4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate has a molecular weight of 238.68 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(1H-1,2,4-triazol-4-ium-4-ylamino)ethyl]phenolate is sourced from PubChem (CID 4976786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).