[1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol

C18H27N5O2 — CID 139797356

IUPAC[1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
SMILESOCc1ncn(NCCCOc2cccc(CN3CCCCC3)c2)n1
InChIInChI=1S/C18H27N5O2/c24-14-18-19-15-23(21-18)20-8-5-11-25-17-7-4-6-16(12-17)13-22-9-2-1-3-10-22/h4,6-7,12,15,20,24H,1-3,5,8-11,13-14H2
InChIKeyJZMWTCFEGGHTSI-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.77
Rot. Bonds9

About [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol

[1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol (PubChem CID 139797356) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
PubChem CID139797356
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
SMILESOCc1ncn(NCCCOc2cccc(CN3CCCCC3)c2)n1
InChIInChI=1S/C18H27N5O2/c24-14-18-19-15-23(21-18)20-8-5-11-25-17-7-4-6-16(12-17)13-22-9-2-1-3-10-22/h4,6-7,12,15,20,24H,1-3,5,8-11,13-14H2
InChIKeyJZMWTCFEGGHTSI-UHFFFAOYSA-N
XLogP1.77
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]quinolin-2-amine
CID 14022500
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
3-(2-hydroxyethylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 20567188
3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol
CID 70433864
[3-[3-(piperidin-1-ylmethyl)phenoxy]phenyl]methanol
CID 68777108
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol (CID 139797356) is [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol is OCc1ncn(NCCCOc2cccc(CN3CCCCC3)c2)n1.
What is the InChIKey of [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol?
The InChIKey is JZMWTCFEGGHTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-14-18-19-15-23(21-18)20-8-5-11-25-17-7-4-6-16(12-17)13-22-9-2-1-3-10-22/h4,6-7,12,15,20,24H,1-3,5,8-11,13-14H2.
What are the key properties of [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol?
[1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol has a molecular weight of 345.45 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 139797356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).