1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol

C21H34N4O2 — CID 46863503

IUPAC1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol
SMILESCCCCN(CCCC)Cc1cn(CC(O)COCc2ccccc2)nn1
InChIInChI=1S/C21H34N4O2/c1-3-5-12-24(13-6-4-2)14-20-15-25(23-22-20)16-21(26)18-27-17-19-10-8-7-9-11-19/h7-11,15,21,26H,3-6,12-14,16-18H2,1-2H3
InChIKeyCCNYXUXLJNAOTE-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.26
Rot. Bonds14

About 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol

1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol (PubChem CID 46863503) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol
PubChem CID46863503
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol
SMILESCCCCN(CCCC)Cc1cn(CC(O)COCc2ccccc2)nn1
InChIInChI=1S/C21H34N4O2/c1-3-5-12-24(13-6-4-2)14-20-15-25(23-22-20)16-21(26)18-27-17-19-10-8-7-9-11-19/h7-11,15,21,26H,3-6,12-14,16-18H2,1-2H3
InChIKeyCCNYXUXLJNAOTE-UHFFFAOYSA-N
XLogP3.26
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-[(dibutylamino)methyl]triazol-1-yl]-2-hydroxypropyl] cyclohexanecarboxylate
CID 46862718
N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
CID 118387790
[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
CID 46862932
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
1-butoxy-3-[4-(propylaminomethyl)triazol-1-yl]propan-2-ol
CID 107264375
2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
CID 107264355
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
(2R)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93160595
1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
CID 107264347
1-phenylmethoxy-3-[propyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 24713472
(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155541068
(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155534038

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol (CID 46863503) is 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol is CCCCN(CCCC)Cc1cn(CC(O)COCc2ccccc2)nn1.
What is the InChIKey of 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol?
The InChIKey is CCNYXUXLJNAOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-5-12-24(13-6-4-2)14-20-15-25(23-22-20)16-21(26)18-27-17-19-10-8-7-9-11-19/h7-11,15,21,26H,3-6,12-14,16-18H2,1-2H3.
What are the key properties of 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol?
1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol has a molecular weight of 374.53 g/mol, XLogP of 3.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dibutylamino)methyl]triazol-1-yl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46863503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).