1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine

C12H17N5OS2 — CID 115385248

IUPAC1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
SMILESCCC1SCCSC1c1noc(Cn2cc(N)cn2)n1
InChIInChI=1S/C12H17N5OS2/c1-2-9-11(20-4-3-19-9)12-15-10(18-16-12)7-17-6-8(13)5-14-17/h5-6,9,11H,2-4,7,13H2,1H3
InChIKeyAJMANTUSCALNKZ-UHFFFAOYSA-N
MW311.44 g/mol
LogP2.20
Rot. Bonds4

About 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine

1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine (PubChem CID 115385248) has the molecular formula C12H17N5OS2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
PubChem CID115385248
Molecular FormulaC12H17N5OS2
Molecular Weight311.44 g/mol
Exact Mass311.09
IUPAC Name1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
SMILESCCC1SCCSC1c1noc(Cn2cc(N)cn2)n1
InChIInChI=1S/C12H17N5OS2/c1-2-9-11(20-4-3-19-9)12-15-10(18-16-12)7-17-6-8(13)5-14-17/h5-6,9,11H,2-4,7,13H2,1H3
InChIKeyAJMANTUSCALNKZ-UHFFFAOYSA-N
XLogP2.20
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine with MolForge

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Related Compounds

1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 113299158
1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115385220
5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384942
3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 115385359
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 115385301
[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385389
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 115385364
1-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 65130997
2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 115385315
3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 115385343

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
The IUPAC name of 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine (CID 115385248) is 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine.
What is the SMILES notation for 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
The canonical SMILES for 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine is CCC1SCCSC1c1noc(Cn2cc(N)cn2)n1.
What is the InChIKey of 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
The InChIKey is AJMANTUSCALNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS2/c1-2-9-11(20-4-3-19-9)12-15-10(18-16-12)7-17-6-8(13)5-14-17/h5-6,9,11H,2-4,7,13H2,1H3.
What are the key properties of 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine?
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine has a molecular weight of 311.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine is sourced from PubChem (CID 115385248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).