N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline

C18H17ClN4O — CID 151468834

IUPACN-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline
SMILESCOc1ccc(N/C=C/Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H17ClN4O/c1-24-17-8-6-16(7-9-17)20-10-3-11-23-13-21-18(22-23)14-4-2-5-15(19)12-14/h2-10,12-13,20H,11H2,1H3/b10-3+
InChIKeyPKANUXBJKAJSHJ-XCVCLJGOSA-N
MW340.81 g/mol
LogP4.23
Rot. Bonds6

About N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline

N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline (PubChem CID 151468834) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline
PubChem CID151468834
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC NameN-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline
SMILESCOc1ccc(N/C=C/Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H17ClN4O/c1-24-17-8-6-16(7-9-17)20-10-3-11-23-13-21-18(22-23)14-4-2-5-15(19)12-14/h2-10,12-13,20H,11H2,1H3/b10-3+
InChIKeyPKANUXBJKAJSHJ-XCVCLJGOSA-N
XLogP4.23
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline?
The IUPAC name of N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline (CID 151468834) is N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline?
The canonical SMILES for N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline is COc1ccc(N/C=C/Cn2cnc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline?
The InChIKey is PKANUXBJKAJSHJ-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-24-17-8-6-16(7-9-17)20-10-3-11-23-13-21-18(22-23)14-4-2-5-15(19)12-14/h2-10,12-13,20H,11H2,1H3/b10-3+.
What are the key properties of N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline?
N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline has a molecular weight of 340.81 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-1-enyl]-4-methoxyaniline is sourced from PubChem (CID 151468834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).