2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide

C16H23N5O2S — CID 8567187

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
SMILESCc1cc(C)c(C)c(OCCCNC(=O)CSc2nncn2N)c1
InChIInChI=1S/C16H23N5O2S/c1-11-7-12(2)13(3)14(8-11)23-6-4-5-18-15(22)9-24-16-20-19-10-21(16)17/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,22)
InChIKeyWKHUKWWJAQNWTD-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.59
Rot. Bonds8

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide (PubChem CID 8567187) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
PubChem CID8567187
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
SMILESCc1cc(C)c(C)c(OCCCNC(=O)CSc2nncn2N)c1
InChIInChI=1S/C16H23N5O2S/c1-11-7-12(2)13(3)14(8-11)23-6-4-5-18-15(22)9-24-16-20-19-10-21(16)17/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,22)
InChIKeyWKHUKWWJAQNWTD-UHFFFAOYSA-N
XLogP1.59
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119405735
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 724543
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
CID 8595884
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 8580736
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 3898863
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 9062585
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 55888625
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
3-(2,3,5-trimethylphenoxy)propanehydrazide
CID 63575558
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8567177

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide (CID 8567187) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide is Cc1cc(C)c(C)c(OCCCNC(=O)CSc2nncn2N)c1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
The InChIKey is WKHUKWWJAQNWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11-7-12(2)13(3)14(8-11)23-6-4-5-18-15(22)9-24-16-20-19-10-21(16)17/h7-8,10H,4-6,9,17H2,1-3H3,(H,18,22).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide has a molecular weight of 349.46 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide is sourced from PubChem (CID 8567187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).