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

C16H19ClN4O2S — CID 8631504

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1C1CC1
InChIInChI=1S/C16H19ClN4O2S/c1-11-19-20-16(21(11)13-4-5-13)24-10-15(22)18-8-9-23-14-6-2-12(17)3-7-14/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,18,22)
InChIKeyMVQJAHIYGPKMBR-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.86
Rot. Bonds8

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

N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8631504) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8631504
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1C1CC1
InChIInChI=1S/C16H19ClN4O2S/c1-11-19-20-16(21(11)13-4-5-13)24-10-15(22)18-8-9-23-14-6-2-12(17)3-7-14/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,18,22)
InChIKeyMVQJAHIYGPKMBR-UHFFFAOYSA-N
XLogP2.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33133626
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608751
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46811169
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 8723107
N-(5-chloro-2-methylphenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8722910
1-(4-chlorophenoxy)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75858586
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8883669
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
N-[2-(4-chlorophenoxy)ethyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132445
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 8722976
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 17495105

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8631504) is N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1C1CC1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MVQJAHIYGPKMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-11-19-20-16(21(11)13-4-5-13)24-10-15(22)18-8-9-23-14-6-2-12(17)3-7-14/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,18,22).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 366.87 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8631504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).