[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

C18H23N5O3 — CID 167869416

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(-n2cncn2)nc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C18H23N5O3/c1-13(17(24)21-9-14-5-3-2-4-6-14)26-18(25)15-7-8-16(20-10-15)23-12-19-11-22-23/h7-8,10-14H,2-6,9H2,1H3,(H,21,24)
InChIKeyINLBZHQXFRSTKT-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.90
Rot. Bonds6

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 167869416) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID167869416
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(-n2cncn2)nc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C18H23N5O3/c1-13(17(24)21-9-14-5-3-2-4-6-14)26-18(25)15-7-8-16(20-10-15)23-12-19-11-22-23/h7-8,10-14H,2-6,9H2,1H3,(H,21,24)
InChIKeyINLBZHQXFRSTKT-UHFFFAOYSA-N
XLogP1.90
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 95323379
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 26807690
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 94795866
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 7860879
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
methyl 3-[methyl-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]propanoate
CID 61030580
3-[propan-2-yl-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]propanoic acid
CID 120520061
N-methoxy-N-methyl-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 55027908
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477427
[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 26011453
3-[ethyl-[6-(1,2,4-triazol-1-yl)pyridine-3-carbonyl]amino]propanoic acid
CID 61006798

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 167869416) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is CC(OC(=O)c1ccc(-n2cncn2)nc1)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is INLBZHQXFRSTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13(17(24)21-9-14-5-3-2-4-6-14)26-18(25)15-7-8-16(20-10-15)23-12-19-11-22-23/h7-8,10-14H,2-6,9H2,1H3,(H,21,24).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 167869416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).