1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol

C17H25N5O — CID 131920001

IUPAC1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1nc(Cc2cccnc2)nc1CN1CCCC1
InChIInChI=1S/C17H25N5O/c1-2-15(23)12-22-17(13-21-8-3-4-9-21)19-16(20-22)10-14-6-5-7-18-11-14/h5-7,11,15,23H,2-4,8-10,12-13H2,1H3
InChIKeyAIHFZOOWJVFCSI-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.63
Rot. Bonds7

About 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol

1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 131920001) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID131920001
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1nc(Cc2cccnc2)nc1CN1CCCC1
InChIInChI=1S/C17H25N5O/c1-2-15(23)12-22-17(13-21-8-3-4-9-21)19-16(20-22)10-14-6-5-7-18-11-14/h5-7,11,15,23H,2-4,8-10,12-13H2,1H3
InChIKeyAIHFZOOWJVFCSI-UHFFFAOYSA-N
XLogP1.63
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol with MolForge

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Related Compounds

1-[3-(2-methylpropyl)-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]butan-2-ol
CID 131924260
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(methoxymethyl)-1,2,4-triazol-1-yl]butan-2-ol
CID 131924613
2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131942011
3-ethylpyridine;1-[[4-(2-methylpropyl)phenyl]methyl]pyrrolidine
CID 142312090
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97413613
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
N-[[2-[(2R)-2-hydroxybutyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 97197721
3-[[1-[(3-methylphenyl)methyl]-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]pyridine
CID 131927620
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol (CID 131920001) is 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol is CCC(O)Cn1nc(Cc2cccnc2)nc1CN1CCCC1.
What is the InChIKey of 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is AIHFZOOWJVFCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-2-15(23)12-22-17(13-21-8-3-4-9-21)19-16(20-22)10-14-6-5-7-18-11-14/h5-7,11,15,23H,2-4,8-10,12-13H2,1H3.
What are the key properties of 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol?
1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 315.42 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 131920001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).