N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C24H20ClN5O2S — CID 2342577

IUPACN-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)NN=Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C24H20ClN5O2S/c1-30-16-27-29-24(30)33-15-17-5-7-19(8-6-17)23(31)28-26-14-18-3-2-4-22(13-18)32-21-11-9-20(25)10-12-21/h2-14,16H,15H2,1H3,(H,28,31)
InChIKeyWDQISRVOPAUQRZ-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.32
Rot. Bonds8

About N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 2342577) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID2342577
Molecular FormulaC24H20ClN5O2S
Molecular Weight477.98 g/mol
Exact Mass477.10
IUPAC NameN-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)NN=Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C24H20ClN5O2S/c1-30-16-27-29-24(30)33-15-17-5-7-19(8-6-17)23(31)28-26-14-18-3-2-4-22(13-18)32-21-11-9-20(25)10-12-21/h2-14,16H,15H2,1H3,(H,28,31)
InChIKeyWDQISRVOPAUQRZ-UHFFFAOYSA-N
XLogP5.32
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 2342577) is N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1cnnc1SCc1ccc(C(=O)NN=Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is WDQISRVOPAUQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c1-30-16-27-29-24(30)33-15-17-5-7-19(8-6-17)23(31)28-26-14-18-3-2-4-22(13-18)32-21-11-9-20(25)10-12-21/h2-14,16H,15H2,1H3,(H,28,31).
What are the key properties of N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 477.98 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 2342577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).