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

C17H20ClN5O3S — CID 42410883

IUPACN-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H20ClN5O3S/c18-13-7-6-12(23(25)26)9-14(13)19-16(24)10-27-17-20-15(21-22-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,19,24)(H,20,21,22)
InChIKeyHMNMUPWOVWMBDK-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.22
Rot. Bonds8

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

N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 42410883) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID42410883
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H20ClN5O3S/c18-13-7-6-12(23(25)26)9-14(13)19-16(24)10-27-17-20-15(21-22-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,19,24)(H,20,21,22)
InChIKeyHMNMUPWOVWMBDK-UHFFFAOYSA-N
XLogP4.22
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587041
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24602455
N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587589
N-(3-chloro-4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16604616
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16587661
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237475
N-(2-benzylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410952
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 42410807
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42411309
5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 35936454
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 42410883) is N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(CCC2CCCC2)n1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HMNMUPWOVWMBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c18-13-7-6-12(23(25)26)9-14(13)19-16(24)10-27-17-20-15(21-22-17)8-5-11-3-1-2-4-11/h6-7,9,11H,1-5,8,10H2,(H,19,24)(H,20,21,22).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 409.90 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42410883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).