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

C22H25N5O2S — CID 2408311

IUPACN-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCCCOc1ccc(C=NNC(=O)c2ccc(CSc3nncn3C)cc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-4-13-29-20-11-7-17(8-12-20)14-23-25-21(28)19-9-5-18(6-10-19)15-30-22-26-24-16-27(22)2/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,25,28)
InChIKeyHNBHXDHEUPLSBW-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.05
Rot. Bonds10

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

N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 2408311) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID2408311
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCCCCOc1ccc(C=NNC(=O)c2ccc(CSc3nncn3C)cc2)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-4-13-29-20-11-7-17(8-12-20)14-23-25-21(28)19-9-5-18(6-10-19)15-30-22-26-24-16-27(22)2/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,25,28)
InChIKeyHNBHXDHEUPLSBW-UHFFFAOYSA-N
XLogP4.05
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 2408311) is N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CCCCOc1ccc(C=NNC(=O)c2ccc(CSc3nncn3C)cc2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is HNBHXDHEUPLSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-4-13-29-20-11-7-17(8-12-20)14-23-25-21(28)19-9-5-18(6-10-19)15-30-22-26-24-16-27(22)2/h5-12,14,16H,3-4,13,15H2,1-2H3,(H,25,28).
What are the key properties of N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 423.54 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 2408311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).