2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide

C25H19BrCl2N8OS — CID 4072308

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C25H19BrCl2N8OS/c1-15(16-6-8-17(26)9-7-16)29-32-24(37)14-38-25-33-31-23(36(25)21-11-10-18(27)12-19(21)28)13-35-22-5-3-2-4-20(22)30-34-35/h2-12H,13-14H2,1H3,(H,32,37)
InChIKeyIGFRTAARPRNLRP-UHFFFAOYSA-N
MW630.36 g/mol
LogP5.76
Rot. Bonds8

About 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide

2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide (PubChem CID 4072308) has the molecular formula C25H19BrCl2N8OS and a molecular weight of 630.36 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
PubChem CID4072308
Molecular FormulaC25H19BrCl2N8OS
Molecular Weight630.36 g/mol
Exact Mass628.00
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C25H19BrCl2N8OS/c1-15(16-6-8-17(26)9-7-16)29-32-24(37)14-38-25-33-31-23(36(25)21-11-10-18(27)12-19(21)28)13-35-22-5-3-2-4-20(22)30-34-35/h2-12H,13-14H2,1H3,(H,32,37)
InChIKeyIGFRTAARPRNLRP-UHFFFAOYSA-N
XLogP5.76
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.36
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 4065637
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6002006
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 6082659
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6386748
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6076572
2-(benzotriazol-1-yl)-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 4259013
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 3787047
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136670430
N-[1-(4-bromophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4615810
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 8976213
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4505353

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide (CID 4072308) is 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide?
The InChIKey is IGFRTAARPRNLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2N8OS/c1-15(16-6-8-17(26)9-7-16)29-32-24(37)14-38-25-33-31-23(36(25)21-11-10-18(27)12-19(21)28)13-35-22-5-3-2-4-20(22)30-34-35/h2-12H,13-14H2,1H3,(H,32,37).
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide?
2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide has a molecular weight of 630.36 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4072308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).