1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile

C12H16N6 — CID 79624945

IUPAC1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile
SMILESCCNC1(C#N)CCCC(n2cnc(C#N)n2)C1
InChIInChI=1S/C12H16N6/c1-2-16-12(8-14)5-3-4-10(6-12)18-9-15-11(7-13)17-18/h9-10,16H,2-6H2,1H3
InChIKeyAUUQSJLLKWOMPE-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.14
Rot. Bonds3

About 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile

1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 79624945) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile
PubChem CID79624945
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile
SMILESCCNC1(C#N)CCCC(n2cnc(C#N)n2)C1
InChIInChI=1S/C12H16N6/c1-2-16-12(8-14)5-3-4-10(6-12)18-9-15-11(7-13)17-18/h9-10,16H,2-6H2,1H3
InChIKeyAUUQSJLLKWOMPE-UHFFFAOYSA-N
XLogP1.14
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromopyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79626047
1-(ethylamino)-3-(2-propylimidazol-1-yl)cyclohexane-1-carbonitrile
CID 79625295
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79624943
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 104960172
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 115561389
1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 102727945
3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79624947
1-cycloheptyl-1,2,4-triazole-3-carbonitrile
CID 82924529
3-(4-tert-butylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79628775
1-(ethylamino)-3-[3-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carbonitrile
CID 79638333
3-(3,5-dimethylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79626046

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile (CID 79624945) is 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile is CCNC1(C#N)CCCC(n2cnc(C#N)n2)C1.
What is the InChIKey of 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is AUUQSJLLKWOMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6/c1-2-16-12(8-14)5-3-4-10(6-12)18-9-15-11(7-13)17-18/h9-10,16H,2-6H2,1H3.
What are the key properties of 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile?
1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 244.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-3-(ethylamino)cyclohexyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 79624945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).