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

C24H27N9O4 — CID 162264004

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3cnnc3C)ncn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H27N9O4/c1-14-20(37-17-6-4-5-16(9-17)24(34)35)8-7-18(28-14)23-19(32(3)31-30-23)11-36-22-10-21(25-12-26-22)33-13-27-29-15(33)2/h7-8,10,12-13,16-17H,4-6,9,11H2,1-3H3,(H,34,35)/t16-,17-/m0/s1
InChIKeyZZQKZTBBWSLKQK-IRXDYDNUSA-N
MW505.54 g/mol
LogP2.47
Rot. Bonds8

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 162264004) has the molecular formula C24H27N9O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID162264004
Molecular FormulaC24H27N9O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2cc(-n3cnnc3C)ncn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H27N9O4/c1-14-20(37-17-6-4-5-16(9-17)24(34)35)8-7-18(28-14)23-19(32(3)31-30-23)11-36-22-10-21(25-12-26-22)33-13-27-29-15(33)2/h7-8,10,12-13,16-17H,4-6,9,11H2,1-3H3,(H,34,35)/t16-,17-/m0/s1
InChIKeyZZQKZTBBWSLKQK-IRXDYDNUSA-N
XLogP2.47
TPSA155.85 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 162264004) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2cc(-n3cnnc3C)ncn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is ZZQKZTBBWSLKQK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H27N9O4/c1-14-20(37-17-6-4-5-16(9-17)24(34)35)8-7-18(28-14)23-19(32(3)31-30-23)11-36-22-10-21(25-12-26-22)33-13-27-29-15(33)2/h7-8,10,12-13,16-17H,4-6,9,11H2,1-3H3,(H,34,35)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 505.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[6-(3-methyl-1,2,4-triazol-4-yl)pyrimidin-4-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162264004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).