3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol

C21H31N5O2 — CID 70433864

IUPAC3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1nc(NCCCOc2cccc(CN3CCCCC3)c2)n(C)n1
InChIInChI=1S/C21H31N5O2/c1-17(27)14-20-23-21(25(2)24-20)22-10-7-13-28-19-9-6-8-18(15-19)16-26-11-4-3-5-12-26/h6,8-9,15,27H,1,3-5,7,10-14,16H2,2H3,(H,22,23,24)
InChIKeyMZKPMQMYOSUPTO-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.30
Rot. Bonds10

About 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol

3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol (PubChem CID 70433864) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol
PubChem CID70433864
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1nc(NCCCOc2cccc(CN3CCCCC3)c2)n(C)n1
InChIInChI=1S/C21H31N5O2/c1-17(27)14-20-23-21(25(2)24-20)22-10-7-13-28-19-9-6-8-18(15-19)16-26-11-4-3-5-12-26/h6,8-9,15,27H,1,3-5,7,10-14,16H2,2H3,(H,22,23,24)
InChIKeyMZKPMQMYOSUPTO-UHFFFAOYSA-N
XLogP3.30
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide
CID 12774367
3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine
CID 13490959
[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1,2,4-triazol-3-yl]methanol
CID 70514010
potassium 2-[4-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]acetate
CID 70484436
[1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]methanol
CID 139797356
bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
CID 159735742
N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]quinolin-2-amine
CID 14022500
3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
CID 56974428
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
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
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol?
The IUPAC name of 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol (CID 70433864) is 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol.
What is the SMILES notation for 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol?
The canonical SMILES for 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol is C=C(O)Cc1nc(NCCCOc2cccc(CN3CCCCC3)c2)n(C)n1.
What is the InChIKey of 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol?
The InChIKey is MZKPMQMYOSUPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-17(27)14-20-23-21(25(2)24-20)22-10-7-13-28-19-9-6-8-18(15-19)16-26-11-4-3-5-12-26/h6,8-9,15,27H,1,3-5,7,10-14,16H2,2H3,(H,22,23,24).
What are the key properties of 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol?
3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol has a molecular weight of 385.51 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 70433864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).