N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H20ClN5O2S — CID 46608751

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1C1CC1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2S/c21-15-3-7-17(8-4-15)28-11-10-23-18(27)13-29-20-25-24-19(26(20)16-5-6-16)14-2-1-9-22-12-14/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,23,27)
InChIKeyTWEOYVINVWEPFG-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.62
Rot. Bonds9

About N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46608751) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID46608751
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1C1CC1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2S/c21-15-3-7-17(8-4-15)28-11-10-23-18(27)13-29-20-25-24-19(26(20)16-5-6-16)14-2-1-9-22-12-14/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,23,27)
InChIKeyTWEOYVINVWEPFG-UHFFFAOYSA-N
XLogP3.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8631504
N-[2-(4-chlorophenoxy)ethyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33133626
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 8917372
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916897
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 27766168
N-[4-(2-chlorophenoxy)phenyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46670097
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 8916253
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8917724
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 27766293
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8917296
N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17415790

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46608751) is N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1C1CC1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is TWEOYVINVWEPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c21-15-3-7-17(8-4-15)28-11-10-23-18(27)13-29-20-25-24-19(26(20)16-5-6-16)14-2-1-9-22-12-14/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,23,27).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 429.93 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46608751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).