(E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

C19H17N5 — CID 6858841

IUPAC(E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccccc1Cn1cc(/C=N/n2cnnc2)c2ccccc21
InChIInChI=1S/C19H17N5/c1-15-6-2-3-7-16(15)11-23-12-17(10-22-24-13-20-21-14-24)18-8-4-5-9-19(18)23/h2-10,12-14H,11H2,1H3/b22-10+
InChIKeyKULYUUFYCHGOON-LSHDLFTRSA-N
MW315.38 g/mol
LogP3.47
Rot. Bonds4

About (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6858841) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6858841
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name(E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccccc1Cn1cc(/C=N/n2cnnc2)c2ccccc21
InChIInChI=1S/C19H17N5/c1-15-6-2-3-7-16(15)11-23-12-17(10-22-24-13-20-21-14-24)18-8-4-5-9-19(18)23/h2-10,12-14H,11H2,1H3/b22-10+
InChIKeyKULYUUFYCHGOON-LSHDLFTRSA-N
XLogP3.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6858841) is (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccccc1Cn1cc(/C=N/n2cnnc2)c2ccccc21.
What is the InChIKey of (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is KULYUUFYCHGOON-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17N5/c1-15-6-2-3-7-16(15)11-23-12-17(10-22-24-13-20-21-14-24)18-8-4-5-9-19(18)23/h2-10,12-14H,11H2,1H3/b22-10+.
What are the key properties of (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 315.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[(2-methylphenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6858841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).