[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine

C13H21N5S — CID 114354027

IUPAC[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine
SMILESCCc1nnc2sc(C3(CN)CCCCCC3)nn12
InChIInChI=1S/C13H21N5S/c1-2-10-15-16-12-18(10)17-11(19-12)13(9-14)7-5-3-4-6-8-13/h2-9,14H2,1H3
InChIKeyMMAYHOGHYADNER-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.30
Rot. Bonds3

About [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine

[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine (PubChem CID 114354027) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine.

Molecular Properties

Compound Name[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine
PubChem CID114354027
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine
SMILESCCc1nnc2sc(C3(CN)CCCCCC3)nn12
InChIInChI=1S/C13H21N5S/c1-2-10-15-16-12-18(10)17-11(19-12)13(9-14)7-5-3-4-6-8-13/h2-9,14H2,1H3
InChIKeyMMAYHOGHYADNER-UHFFFAOYSA-N
XLogP2.30
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylcyclohexyl]methanamine
CID 114354090
[1-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexyl]methanamine
CID 114354289
[1-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353778
1-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cycloheptan-1-amine
CID 114355308
(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)hydrazine
CID 91679130
ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
CID 114351861
1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
CID 82621372
[1-[3-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopropyl]methanamine
CID 114355051
1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylpropan-2-amine
CID 114354108
[1-(4-ethyl-1,3-thiazol-2-yl)cyclopentyl]methanamine
CID 83703000
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
5-[1-(aminomethyl)cyclohexyl]-1,2,4-triazole-3,4-diamine
CID 115437081

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine?
The IUPAC name of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine (CID 114354027) is [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine.
What is the SMILES notation for [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine?
The canonical SMILES for [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine is CCc1nnc2sc(C3(CN)CCCCCC3)nn12.
What is the InChIKey of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine?
The InChIKey is MMAYHOGHYADNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-2-10-15-16-12-18(10)17-11(19-12)13(9-14)7-5-3-4-6-8-13/h2-9,14H2,1H3.
What are the key properties of [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine?
[1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine has a molecular weight of 279.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cycloheptyl]methanamine is sourced from PubChem (CID 114354027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).