3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C19H32N4 — CID 124742014

IUPAC3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESC1CCC([C@@H]2CCCCCN2Cc2nnc3n2CCCC3)CC1
InChIInChI=1S/C19H32N4/c1-3-9-16(10-4-1)17-11-5-2-7-13-22(17)15-19-21-20-18-12-6-8-14-23(18)19/h16-17H,1-15H2/t17-/m0/s1
InChIKeyXCTPMNQVBYSZRR-KRWDZBQOSA-N
MW316.49 g/mol
LogP3.94
Rot. Bonds3

About 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 124742014) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID124742014
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESC1CCC([C@@H]2CCCCCN2Cc2nnc3n2CCCC3)CC1
InChIInChI=1S/C19H32N4/c1-3-9-16(10-4-1)17-11-5-2-7-13-22(17)15-19-21-20-18-12-6-8-14-23(18)19/h16-17H,1-15H2/t17-/m0/s1
InChIKeyXCTPMNQVBYSZRR-KRWDZBQOSA-N
XLogP3.94
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane
CID 72904005
(2S)-2-cyclohexyl-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]azepane
CID 100615490
Cyclohexyl-[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine
CID 81255396
6,6-dimethyl-3-tridecan-7-yl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 132081093
7-(6-methyldodecan-6-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 138606450
3-Decan-5-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 166647997
1-methylidene-2-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]guanidine;molecular hydrogen
CID 168893899
cis-(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexan-1-amine
CID 169839490
2-[(1R,3S)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)cyclohexyl]guanidine
CID 169845684
7-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170617007
ethane;7-methyl-3-(1-propan-2-ylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 178034011
3-(1-butan-2-ylpiperidin-4-yl)-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 178997753

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 124742014) is 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is C1CCC([C@@H]2CCCCCN2Cc2nnc3n2CCCC3)CC1.
What is the InChIKey of 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is XCTPMNQVBYSZRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H32N4/c1-3-9-16(10-4-1)17-11-5-2-7-13-22(17)15-19-21-20-18-12-6-8-14-23(18)19/h16-17H,1-15H2/t17-/m0/s1.
What are the key properties of 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 316.49 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-cyclohexylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 124742014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).