1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone

C15H27N5O — CID 66192997

IUPAC1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
SMILESCC(C)NCc1cn(CC(=O)N2CCCCCCC2)nn1
InChIInChI=1S/C15H27N5O/c1-13(2)16-10-14-11-20(18-17-14)12-15(21)19-8-6-4-3-5-7-9-19/h11,13,16H,3-10,12H2,1-2H3
InChIKeyPDPRJIGCPSVQGG-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.57
Rot. Bonds5

About 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone

1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone (PubChem CID 66192997) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
PubChem CID66192997
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
SMILESCC(C)NCc1cn(CC(=O)N2CCCCCCC2)nn1
InChIInChI=1S/C15H27N5O/c1-13(2)16-10-14-11-20(18-17-14)12-15(21)19-8-6-4-3-5-7-9-19/h11,13,16H,3-10,12H2,1-2H3
InChIKeyPDPRJIGCPSVQGG-UHFFFAOYSA-N
XLogP1.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]-1-piperidin-1-ylethanone
CID 66206840
N'-acetyl-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetohydrazide
CID 66194155
N-[1-[2-(azepan-1-yl)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112530504
2-[4-(methylaminomethyl)triazol-1-yl]-1-morpholin-4-ylethanone
CID 66215849
1-(3-methylpiperidin-1-yl)-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]ethanone
CID 66192663
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
N-(2-acetamidoethyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66193581
N-[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]propanamide
CID 112530434
N-[[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]methyl]propan-2-amine
CID 66192005
2-[4-(1-aminopropyl)triazol-1-yl]-1-(azocan-1-yl)ethanone
CID 106227802
N-(1-methoxypropan-2-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194550
N-(4-methylphenyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194141

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone (CID 66192997) is 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone is CC(C)NCc1cn(CC(=O)N2CCCCCCC2)nn1.
What is the InChIKey of 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone?
The InChIKey is PDPRJIGCPSVQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-13(2)16-10-14-11-20(18-17-14)12-15(21)19-8-6-4-3-5-7-9-19/h11,13,16H,3-10,12H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone?
1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone has a molecular weight of 293.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 66192997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).