acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine

C17H13Cl5N4O4S — CID 91962015

IUPACacetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
SMILESCC(=O)O.CSc1nncn1N=Cc1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C15H9Cl5N4O2S.C2H4O2/c1-27-15-23-21-6-24(15)22-4-7-2-3-8(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20;1-2(3)4/h2-4,6H,5H2,1H3;1H3,(H,3,4)
InChIKeyHDKVCZYOGDNODC-UHFFFAOYSA-N
MW546.65 g/mol
LogP6.41
Rot. Bonds6

About acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine

acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine (PubChem CID 91962015) has the molecular formula C17H13Cl5N4O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine.

Molecular Properties

Compound Nameacetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
PubChem CID91962015
Molecular FormulaC17H13Cl5N4O4S
Molecular Weight546.65 g/mol
Exact Mass543.91
IUPAC Nameacetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine
SMILESCC(=O)O.CSc1nncn1N=Cc1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C15H9Cl5N4O2S.C2H4O2/c1-27-15-23-21-6-24(15)22-4-7-2-3-8(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20;1-2(3)4/h2-4,6H,5H2,1H3;1H3,(H,3,4)
InChIKeyHDKVCZYOGDNODC-UHFFFAOYSA-N
XLogP6.41
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
The IUPAC name of acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine (CID 91962015) is acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine.
What is the SMILES notation for acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
The canonical SMILES for acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine is CC(=O)O.CSc1nncn1N=Cc1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.
What is the InChIKey of acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
The InChIKey is HDKVCZYOGDNODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl5N4O2S.C2H4O2/c1-27-15-23-21-6-24(15)22-4-7-2-3-8(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20;1-2(3)4/h2-4,6H,5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine?
acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine has a molecular weight of 546.65 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanimine is sourced from PubChem (CID 91962015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).