phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone

C18H13N5O — CID 162666699

IUPACphenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone
SMILESO=C(c1ccccc1)n1cc(/C=N/n2cnnc2)c2ccccc21
InChIInChI=1S/C18H13N5O/c24-18(14-6-2-1-3-7-14)23-11-15(10-21-22-12-19-20-13-22)16-8-4-5-9-17(16)23/h1-13H/b21-10+
InChIKeyAUALVZIOMIIYHX-UFFVCSGVSA-N
MW315.34 g/mol
LogP2.80
Rot. Bonds3

About phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone

phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone (PubChem CID 162666699) has the molecular formula C18H13N5O and a molecular weight of 315.34 g/mol. Its IUPAC name is phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone
PubChem CID162666699
Molecular FormulaC18H13N5O
Molecular Weight315.34 g/mol
Exact Mass315.11
IUPAC Namephenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone
SMILESO=C(c1ccccc1)n1cc(/C=N/n2cnnc2)c2ccccc21
InChIInChI=1S/C18H13N5O/c24-18(14-6-2-1-3-7-14)23-11-15(10-21-22-12-19-20-13-22)16-8-4-5-9-17(16)23/h1-13H/b21-10+
InChIKeyAUALVZIOMIIYHX-UFFVCSGVSA-N
XLogP2.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone?
The IUPAC name of phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone (CID 162666699) is phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone.
What is the SMILES notation for phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone?
The canonical SMILES for phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone is O=C(c1ccccc1)n1cc(/C=N/n2cnnc2)c2ccccc21.
What is the InChIKey of phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone?
The InChIKey is AUALVZIOMIIYHX-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H13N5O/c24-18(14-6-2-1-3-7-14)23-11-15(10-21-22-12-19-20-13-22)16-8-4-5-9-17(16)23/h1-13H/b21-10+.
What are the key properties of phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone?
phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone has a molecular weight of 315.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]methanone is sourced from PubChem (CID 162666699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).