2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide

C14H26N6OS — CID 46995003

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide
SMILESCCN(CCN1CCCCCC1)C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C14H26N6OS/c1-2-20(10-9-19-7-5-3-4-6-8-19)12(21)11-22-14-16-13(15)17-18-14/h2-11H2,1H3,(H3,15,16,17,18)
InChIKeyWSSGBYSEFNRARE-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.20
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide (PubChem CID 46995003) has the molecular formula C14H26N6OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide
PubChem CID46995003
Molecular FormulaC14H26N6OS
Molecular Weight326.47 g/mol
Exact Mass326.19
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide
SMILESCCN(CCN1CCCCCC1)C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C14H26N6OS/c1-2-20(10-9-19-7-5-3-4-6-8-19)12(21)11-22-14-16-13(15)17-18-14/h2-11H2,1H3,(H3,15,16,17,18)
InChIKeyWSSGBYSEFNRARE-UHFFFAOYSA-N
XLogP1.20
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 2339773
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 2383058
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4137923
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 5060150
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(azepan-1-yl)ethanone
CID 757552
1-(azepan-1-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973014
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 2339775
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2414940
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2693146
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4097336
5-{[2-(4-isobutyl-1,4-diazepan-1-yl)-2-oxoethyl]thio}-1H-1,2,4-triazol-3-amine
CID 56704439
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2339943

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide (CID 46995003) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide is CCN(CCN1CCCCCC1)C(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide?
The InChIKey is WSSGBYSEFNRARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6OS/c1-2-20(10-9-19-7-5-3-4-6-8-19)12(21)11-22-14-16-13(15)17-18-14/h2-11H2,1H3,(H3,15,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide has a molecular weight of 326.47 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-ethylacetamide is sourced from PubChem (CID 46995003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).