1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

C16H22N4 — CID 99856169

IUPAC1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESCC1=CCC[C@@H](C)[C@@H]1CNCc1nnc2ccccn12
InChIInChI=1S/C16H22N4/c1-12-6-5-7-13(2)14(12)10-17-11-16-19-18-15-8-3-4-9-20(15)16/h3-4,6,8-9,13-14,17H,5,7,10-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyAURXDHXIJGTNIW-ZIAGYGMSSA-N
MW270.38 g/mol
LogP2.81
Rot. Bonds4

About 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine

1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (PubChem CID 99856169) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
PubChem CID99856169
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
SMILESCC1=CCC[C@@H](C)[C@@H]1CNCc1nnc2ccccn12
InChIInChI=1S/C16H22N4/c1-12-6-5-7-13(2)14(12)10-17-11-16-19-18-15-8-3-4-9-20(15)16/h3-4,6,8-9,13-14,17H,5,7,10-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyAURXDHXIJGTNIW-ZIAGYGMSSA-N
XLogP2.81
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylcyclohex-3-en-1-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 103276129
1-(oxan-4-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 62385184
1-(1-methylpiperidin-3-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 62653976
1-[5-(2-methylcyclopropyl)furan-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 43182864
1-(3-methylthiophen-2-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 28711077
2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 42917710
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-(1,2,5-trimethylpyrrol-3-yl)methanamine
CID 62472572
2-ethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butan-1-amine
CID 28711089
4,6-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 135106778
3-methylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-1-amine
CID 28711709
1-pyridin-4-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 28711073
2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propan-1-ol
CID 81414347

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine (CID 99856169) is 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is CC1=CCC[C@@H](C)[C@@H]1CNCc1nnc2ccccn12.
What is the InChIKey of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
The InChIKey is AURXDHXIJGTNIW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N4/c1-12-6-5-7-13(2)14(12)10-17-11-16-19-18-15-8-3-4-9-20(15)16/h3-4,6,8-9,13-14,17H,5,7,10-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine?
1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine has a molecular weight of 270.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 99856169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).