N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H21N5O2S — CID 17415790

IUPACN-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C20H21N5O2S/c1-2-12-25-19(16-7-6-10-21-14-16)23-24-20(25)28-15-18(26)22-11-13-27-17-8-4-3-5-9-17/h2-10,14H,1,11-13,15H2,(H,22,26)
InChIKeyPEPFJHHGCLWCHV-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.81
Rot. Bonds10

About N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17415790) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17415790
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C20H21N5O2S/c1-2-12-25-19(16-7-6-10-21-14-16)23-24-20(25)28-15-18(26)22-11-13-27-17-8-4-3-5-9-17/h2-10,14H,1,11-13,15H2,(H,22,26)
InChIKeyPEPFJHHGCLWCHV-UHFFFAOYSA-N
XLogP2.81
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 78801003
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3604082
N-[2-(3-fluorophenoxy)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78900142
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 7442288
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495
N-(oxolan-2-ylmethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17416627
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40939474
N-[2-(3-fluorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842513
N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
N-(4-phenoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2044752
N-[2-(4-chlorophenoxy)ethyl]-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46608751

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17415790) is N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PEPFJHHGCLWCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-2-12-25-19(16-7-6-10-21-14-16)23-24-20(25)28-15-18(26)22-11-13-27-17-8-4-3-5-9-17/h2-10,14H,1,11-13,15H2,(H,22,26).
What are the key properties of N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 395.49 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17415790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).