2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C10H17N5OS — CID 40546851

IUPAC2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCc1nnc(SCC(=O)N2CCCC2)n1N
InChIInChI=1S/C10H17N5OS/c1-2-8-12-13-10(15(8)11)17-7-9(16)14-5-3-4-6-14/h2-7,11H2,1H3
InChIKeyZECRKRVREHQUNX-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.27
Rot. Bonds4

About 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 40546851) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID40546851
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCCc1nnc(SCC(=O)N2CCCC2)n1N
InChIInChI=1S/C10H17N5OS/c1-2-8-12-13-10(15(8)11)17-7-9(16)14-5-3-4-6-14/h2-7,11H2,1H3
InChIKeyZECRKRVREHQUNX-UHFFFAOYSA-N
XLogP0.27
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743199
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 715290
2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)ethanone
CID 7630900
2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 124718788
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 9273096
4-amino-6-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
CID 39757582
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 65294799
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743205
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743203
3-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-5-ethyl-1,2,4-triazol-4-amine
CID 13361088
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7582582
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 63313443

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 40546851) is 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is CCc1nnc(SCC(=O)N2CCCC2)n1N.
What is the InChIKey of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZECRKRVREHQUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-2-8-12-13-10(15(8)11)17-7-9(16)14-5-3-4-6-14/h2-7,11H2,1H3.
What are the key properties of 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 255.35 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 40546851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).