3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide

C31H22BrN5O2S — CID 124529570

IUPAC3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Sc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)o1)c1cccc(Br)c1
InChIInChI=1S/C31H22BrN5O2S/c32-24-12-7-11-23(18-24)30(38)35-33-20-26-16-17-29(39-26)40-31-36-34-28(37(31)25-13-2-1-3-14-25)19-22-10-6-9-21-8-4-5-15-27(21)22/h1-18,20H,19H2,(H,35,38)/b33-20-
InChIKeyNJTGEVIGRGTYAL-UCMJSZAQSA-N
MW608.52 g/mol
LogP7.28
Rot. Bonds8

About 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide

3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide (PubChem CID 124529570) has the molecular formula C31H22BrN5O2S and a molecular weight of 608.52 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide
PubChem CID124529570
Molecular FormulaC31H22BrN5O2S
Molecular Weight608.52 g/mol
Exact Mass607.07
IUPAC Name3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Sc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)o1)c1cccc(Br)c1
InChIInChI=1S/C31H22BrN5O2S/c32-24-12-7-11-23(18-24)30(38)35-33-20-26-16-17-29(39-26)40-31-36-34-28(37(31)25-13-2-1-3-14-25)19-22-10-6-9-21-8-4-5-15-27(21)22/h1-18,20H,19H2,(H,35,38)/b33-20-
InChIKeyNJTGEVIGRGTYAL-UCMJSZAQSA-N
XLogP7.28
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.52
LogP ≤ 57.28
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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Related Compounds

(2S)-2-hydroxy-N-[(E)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]-2-phenylacetamide
CID 98112546
3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 5435224
N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88862148
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
3-[5-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1104271
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 4078122
N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5153659
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 4650922
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4088796
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
CID 126189660

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide (CID 124529570) is 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(Sc2nnc(Cc3cccc4ccccc34)n2-c2ccccc2)o1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide?
The InChIKey is NJTGEVIGRGTYAL-UCMJSZAQSA-N. The full InChI is InChI=1S/C31H22BrN5O2S/c32-24-12-7-11-23(18-24)30(38)35-33-20-26-16-17-29(39-26)40-31-36-34-28(37(31)25-13-2-1-3-14-25)19-22-10-6-9-21-8-4-5-15-27(21)22/h1-18,20H,19H2,(H,35,38)/b33-20-.
What are the key properties of 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide?
3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide has a molecular weight of 608.52 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 124529570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).