N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H19ClN6O4S — CID 6877732

IUPACN-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19ClN6O4S/c1-3-26-19(13-4-7-16(31-2)8-5-13)24-25-20(26)32-12-18(28)23-22-11-14-10-15(27(29)30)6-9-17(14)21/h4-11H,3,12H2,1-2H3,(H,23,28)/b22-11+
InChIKeyQNNHKISDOCXYBF-SSDVNMTOSA-N
MW474.93 g/mol
LogP3.78
Rot. Bonds9

About N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6877732) has the molecular formula C20H19ClN6O4S and a molecular weight of 474.93 g/mol. Its IUPAC name is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6877732
Molecular FormulaC20H19ClN6O4S
Molecular Weight474.93 g/mol
Exact Mass474.09
IUPAC NameN-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C20H19ClN6O4S/c1-3-26-19(13-4-7-16(31-2)8-5-13)24-25-20(26)32-12-18(28)23-22-11-14-10-15(27(29)30)6-9-17(14)21/h4-11H,3,12H2,1-2H3,(H,23,28)/b22-11+
InChIKeyQNNHKISDOCXYBF-SSDVNMTOSA-N
XLogP3.78
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6877732) is N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QNNHKISDOCXYBF-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19ClN6O4S/c1-3-26-19(13-4-7-16(31-2)8-5-13)24-25-20(26)32-12-18(28)23-22-11-14-10-15(27(29)30)6-9-17(14)21/h4-11H,3,12H2,1-2H3,(H,23,28)/b22-11+.
What are the key properties of N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.93 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6877732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).