N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H18ClN5O4S — CID 41127579

IUPACN-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C18H18ClN5O4S/c1-11(2)9-23-17(15-4-3-7-28-15)21-22-18(23)29-10-16(25)20-14-8-12(24(26)27)5-6-13(14)19/h3-8,11H,9-10H2,1-2H3,(H,20,25)
InChIKeyZOGIEPXPHURBQQ-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.49
Rot. Bonds8

About N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41127579) has the molecular formula C18H18ClN5O4S and a molecular weight of 435.89 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41127579
Molecular FormulaC18H18ClN5O4S
Molecular Weight435.89 g/mol
Exact Mass435.08
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C18H18ClN5O4S/c1-11(2)9-23-17(15-4-3-7-28-15)21-22-18(23)29-10-16(25)20-14-8-12(24(26)27)5-6-13(14)19/h3-8,11H,9-10H2,1-2H3,(H,20,25)
InChIKeyZOGIEPXPHURBQQ-UHFFFAOYSA-N
XLogP4.49
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513700
N-(2-chloro-5-nitrophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717328
N-(3-chloro-4-methoxyphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127533
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3896473
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16513702
N-[(2,4-dichlorophenyl)methyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2547294
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41127328
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1128384
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 2617160
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16513506
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 41127294

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41127579) is N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccco1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZOGIEPXPHURBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4S/c1-11(2)9-23-17(15-4-3-7-28-15)21-22-18(23)29-10-16(25)20-14-8-12(24(26)27)5-6-13(14)19/h3-8,11H,9-10H2,1-2H3,(H,20,25).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 435.89 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41127579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).