(E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine

C16H13ClN4O — CID 155812207

IUPAC(E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/c2n[nH]c(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C16H13ClN4O/c1-22-14-7-5-11(6-8-14)10-18-16-19-15(20-21-16)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,19,20,21)/b18-10+
InChIKeyNLGQDHUIZISUTG-VCHYOVAHSA-N
MW312.76 g/mol
LogP3.88
Rot. Bonds4

About (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine

(E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine (PubChem CID 155812207) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine
PubChem CID155812207
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name(E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/c2n[nH]c(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C16H13ClN4O/c1-22-14-7-5-11(6-8-14)10-18-16-19-15(20-21-16)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,19,20,21)/b18-10+
InChIKeyNLGQDHUIZISUTG-VCHYOVAHSA-N
XLogP3.88
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine?
The IUPAC name of (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine (CID 155812207) is (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine is COc1ccc(/C=N/c2n[nH]c(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine?
The InChIKey is NLGQDHUIZISUTG-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-22-14-7-5-11(6-8-14)10-18-16-19-15(20-21-16)12-3-2-4-13(17)9-12/h2-10H,1H3,(H,19,20,21)/b18-10+.
What are the key properties of (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine?
(E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine has a molecular weight of 312.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 155812207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).