2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

C12H16N4OS2 — CID 64519144

IUPAC2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(CSCc1cccs1)NCCCc1ncn[nH]1
InChIInChI=1S/C12H16N4OS2/c17-12(8-18-7-10-3-2-6-19-10)13-5-1-4-11-14-9-15-16-11/h2-3,6,9H,1,4-5,7-8H2,(H,13,17)(H,14,15,16)
InChIKeyGYOPJZHUCKQUFG-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.85
Rot. Bonds8

About 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64519144) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64519144
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC Name2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(CSCc1cccs1)NCCCc1ncn[nH]1
InChIInChI=1S/C12H16N4OS2/c17-12(8-18-7-10-3-2-6-19-10)13-5-1-4-11-14-9-15-16-11/h2-3,6,9H,1,4-5,7-8H2,(H,13,17)(H,14,15,16)
InChIKeyGYOPJZHUCKQUFG-UHFFFAOYSA-N
XLogP1.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(thiophen-2-ylmethylsulfanyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885294
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64546662
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]thiophene-2-carboxamide
CID 64517630
2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517612
2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64518766
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 66171992
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
N-(4-methyl-1H-pyrazol-5-yl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 112691386
2-(2,6-dimethylphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547070

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64519144) is 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is O=C(CSCc1cccs1)NCCCc1ncn[nH]1.
What is the InChIKey of 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is GYOPJZHUCKQUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c17-12(8-18-7-10-3-2-6-19-10)13-5-1-4-11-14-9-15-16-11/h2-3,6,9H,1,4-5,7-8H2,(H,13,17)(H,14,15,16).
What are the key properties of 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 296.42 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylsulfanyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64519144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).