[3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H32N4O9 — CID 70555141

IUPAC[3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)Cc1cccc(OCCCCc2n[nH]c(CO)n2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O2.C6H8O7/c1-20(2)11-13-6-5-7-14(10-13)22-9-4-3-8-15-17-16(12-21)19-18-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10,21H,3-4,8-9,11-12H2,1-2H3,(H,17,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOLFCBUIPSYSJAY-UHFFFAOYSA-N
MW496.52 g/mol
LogP0.51
Rot. Bonds14

About [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid

[3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70555141) has the molecular formula C22H32N4O9 and a molecular weight of 496.52 g/mol. Its IUPAC name is [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name[3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70555141
Molecular FormulaC22H32N4O9
Molecular Weight496.52 g/mol
Exact Mass496.22
IUPAC Name[3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)Cc1cccc(OCCCCc2n[nH]c(CO)n2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O2.C6H8O7/c1-20(2)11-13-6-5-7-14(10-13)22-9-4-3-8-15-17-16(12-21)19-18-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10,21H,3-4,8-9,11-12H2,1-2H3,(H,17,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOLFCBUIPSYSJAY-UHFFFAOYSA-N
XLogP0.51
TPSA206.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
2-hydroxypropane-1,2,3-tricarboxylic acid;N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(3-prop-2-ynoxyphenyl)methanamine
CID 155823058
2-[methyl-[(3-propoxyphenyl)methyl]amino]acetic acid
CID 65056223
2-hydroxy-2-[2-[4-(3-propoxyphenyl)phenyl]ethyl]butanedioic acid
CID 177382808
ethyl 5-[3-[(dimethylamino)methyl]phenoxy]pentanimidate
CID 70548179
N,N-dimethyl-1-[3-(3-methylbutoxy)phenyl]methanamine
CID 142090571
N,N-dimethyl-5-(3-propylphenoxy)pentanamide
CID 173258398
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
2,6-ditert-butyl-4-[4-[2-[3-[(dimethylamino)methyl]phenoxy]ethyl]-1,3-oxazol-2-yl]phenol
CID 135725033

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70555141) is [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)Cc1cccc(OCCCCc2n[nH]c(CO)n2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OLFCBUIPSYSJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C6H8O7/c1-20(2)11-13-6-5-7-14(10-13)22-9-4-3-8-15-17-16(12-21)19-18-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10,21H,3-4,8-9,11-12H2,1-2H3,(H,17,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
[3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 496.52 g/mol, XLogP of 0.51, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[(dimethylamino)methyl]phenoxy]butyl]-1H-1,2,4-triazol-5-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70555141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).