2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid

C17H21ClN4O2 — CID 146135008

IUPAC2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CCCCC2c2cccc(Cl)c2)nn1
InChIInChI=1S/C17H21ClN4O2/c18-14-5-3-4-13(10-14)16-6-1-2-8-21(16)9-7-15-11-22(20-19-15)12-17(23)24/h3-5,10-11,16H,1-2,6-9,12H2,(H,23,24)
InChIKeyRWKVSNYHRXVRHP-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.79
Rot. Bonds6

About 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid

2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid (PubChem CID 146135008) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
PubChem CID146135008
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CCCCC2c2cccc(Cl)c2)nn1
InChIInChI=1S/C17H21ClN4O2/c18-14-5-3-4-13(10-14)16-6-1-2-8-21(16)9-7-15-11-22(20-19-15)12-17(23)24/h3-5,10-11,16H,1-2,6-9,12H2,(H,23,24)
InChIKeyRWKVSNYHRXVRHP-UHFFFAOYSA-N
XLogP2.79
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-Chlorophenyl)triazol-1-yl]propanoic acid
CID 12461571
3-{1-[1-(3-chloro-2-fluorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-propanol
CID 30853569
(2R)-2-(3-chlorophenyl)-2-[methyl-[(1-methyltriazol-4-yl)methyl]amino]acetic acid
CID 164638451
2-[[1-[[1-(3-Chloro-4-fluorophenyl)triazol-4-yl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043265
2-[[1-[[1-(2-Chloro-4-fluorophenyl)triazol-4-yl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043288
2-[4-[2-[4-(2,3-Difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
CID 136550811
2-[4-[2-[3-(3,4-Difluorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid
CID 136555465
2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid
CID 138003680
2-[4-[[(2-Chloro-6-fluorophenyl)methyl-methylamino]methyl]triazol-1-yl]acetic acid
CID 138045714
2-[4-[2-[2-(3-Fluorophenyl)pyrrolidin-1-yl]ethyl]triazol-1-yl]acetic acid
CID 154746783
2-[(2-Chloro-6-fluorophenyl)methyl-[(1-methyltriazol-4-yl)methyl]amino]propanoic acid
CID 154787442
3-[1-[1-(3,4-Dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid
CID 154844103

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid (CID 146135008) is 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CCN2CCCCC2c2cccc(Cl)c2)nn1.
What is the InChIKey of 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
The InChIKey is RWKVSNYHRXVRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-14-5-3-4-13(10-14)16-6-1-2-8-21(16)9-7-15-11-22(20-19-15)12-17(23)24/h3-5,10-11,16H,1-2,6-9,12H2,(H,23,24).
What are the key properties of 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid?
2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid has a molecular weight of 348.83 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(3-chlorophenyl)piperidin-1-yl]ethyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 146135008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).