trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C20H26N4O5 — CID 160663493

IUPACtrans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)Cc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C
InChIInChI=1S/C20H26N4O5/c1-3-9-28-18(25)11-17-19(22-23-24(17)2)16-8-7-15(12-21-16)29-14-6-4-5-13(10-14)20(26)27/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,26,27)/t13-,14-/m0/s1
InChIKeyRLZDIQVVHDEUIW-KBPBESRZSA-N
MW402.45 g/mol
LogP2.39
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 160663493) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID160663493
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nametrans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)Cc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C
InChIInChI=1S/C20H26N4O5/c1-3-9-28-18(25)11-17-19(22-23-24(17)2)16-8-7-15(12-21-16)29-14-6-4-5-13(10-14)20(26)27/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,26,27)/t13-,14-/m0/s1
InChIKeyRLZDIQVVHDEUIW-KBPBESRZSA-N
XLogP2.39
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 160663493) is trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCOC(=O)Cc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C.
What is the InChIKey of trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is RLZDIQVVHDEUIW-KBPBESRZSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-9-28-18(25)11-17-19(22-23-24(17)2)16-8-7-15(12-21-16)29-14-6-4-5-13(10-14)20(26)27/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,26,27)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[1-methyl-5-(2-oxo-2-propoxyethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160663493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).