(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid

C15H18Cl2N4O2 — CID 120511786

IUPAC(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1cn(-c2ccc(Cl)cc2Cl)nn1)C(=O)O
InChIInChI=1S/C15H18Cl2N4O2/c1-2-3-4-13(15(22)23)18-8-11-9-21(20-19-11)14-6-5-10(16)7-12(14)17/h5-7,9,13,18H,2-4,8H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyYPESTIWZEIHGLC-ZDUSSCGKSA-N
MW357.24 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid

(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid (PubChem CID 120511786) has the molecular formula C15H18Cl2N4O2 and a molecular weight of 357.24 g/mol. Its IUPAC name is (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid
PubChem CID120511786
Molecular FormulaC15H18Cl2N4O2
Molecular Weight357.24 g/mol
Exact Mass356.08
IUPAC Name(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1cn(-c2ccc(Cl)cc2Cl)nn1)C(=O)O
InChIInChI=1S/C15H18Cl2N4O2/c1-2-3-4-13(15(22)23)18-8-11-9-21(20-19-11)14-6-5-10(16)7-12(14)17/h5-7,9,13,18H,2-4,8H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyYPESTIWZEIHGLC-ZDUSSCGKSA-N
XLogP3.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid (CID 120511786) is (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid is CCCC[C@H](NCc1cn(-c2ccc(Cl)cc2Cl)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid?
The InChIKey is YPESTIWZEIHGLC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18Cl2N4O2/c1-2-3-4-13(15(22)23)18-8-11-9-21(20-19-11)14-6-5-10(16)7-12(14)17/h5-7,9,13,18H,2-4,8H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid?
(2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid has a molecular weight of 357.24 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120511786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).