N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C20H20BrN5O3S — CID 3519227

IUPACN-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2ccc(CSc3nncn3C)cc2)c1Br
InChIInChI=1S/C20H20BrN5O3S/c1-26-12-23-25-20(26)30-11-13-4-6-14(7-5-13)19(27)24-22-10-15-16(28-2)8-9-17(29-3)18(15)21/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyAWYQRBHXWJVSRM-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.65
Rot. Bonds8

About N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 3519227) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID3519227
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC NameN-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2ccc(CSc3nncn3C)cc2)c1Br
InChIInChI=1S/C20H20BrN5O3S/c1-26-12-23-25-20(26)30-11-13-4-6-14(7-5-13)19(27)24-22-10-15-16(28-2)8-9-17(29-3)18(15)21/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyAWYQRBHXWJVSRM-UHFFFAOYSA-N
XLogP3.65
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42992686
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 7991656
2-[2-[(E)-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 42991368
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42991364
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 92535737
3-fluoro-4-methoxy-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 18274823
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239996
N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9391598
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]benzamide
CID 9239679
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9410602

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 3519227) is N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is COc1ccc(OC)c(C=NNC(=O)c2ccc(CSc3nncn3C)cc2)c1Br.
What is the InChIKey of N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is AWYQRBHXWJVSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-26-12-23-25-20(26)30-11-13-4-6-14(7-5-13)19(27)24-22-10-15-16(28-2)8-9-17(29-3)18(15)21/h4-10,12H,11H2,1-3H3,(H,24,27).
What are the key properties of N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 490.38 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3,6-dimethoxyphenyl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 3519227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).