3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde

C16H14ClN5O2 — CID 163683627

IUPAC3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde
SMILESNc1nc(NCc2c(Cl)cccc2Oc2cccc(C=O)c2)n[nH]1
InChIInChI=1S/C16H14ClN5O2/c17-13-5-2-6-14(24-11-4-1-3-10(7-11)9-23)12(13)8-19-16-20-15(18)21-22-16/h1-7,9H,8H2,(H4,18,19,20,21,22)
InChIKeyJMXXGXKQTJCYMN-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.26
Rot. Bonds6

About 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde

3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde (PubChem CID 163683627) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde
PubChem CID163683627
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde
SMILESNc1nc(NCc2c(Cl)cccc2Oc2cccc(C=O)c2)n[nH]1
InChIInChI=1S/C16H14ClN5O2/c17-13-5-2-6-14(24-11-4-1-3-10(7-11)9-23)12(13)8-19-16-20-15(18)21-22-16/h1-7,9H,8H2,(H4,18,19,20,21,22)
InChIKeyJMXXGXKQTJCYMN-UHFFFAOYSA-N
XLogP3.26
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde?
The IUPAC name of 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde (CID 163683627) is 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde.
What is the SMILES notation for 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde?
The canonical SMILES for 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde is Nc1nc(NCc2c(Cl)cccc2Oc2cccc(C=O)c2)n[nH]1.
What is the InChIKey of 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde?
The InChIKey is JMXXGXKQTJCYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c17-13-5-2-6-14(24-11-4-1-3-10(7-11)9-23)12(13)8-19-16-20-15(18)21-22-16/h1-7,9H,8H2,(H4,18,19,20,21,22).
What are the key properties of 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde?
3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde has a molecular weight of 343.77 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde is sourced from PubChem (CID 163683627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).