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

C23H31N7O3 — CID 152556323

IUPACtrans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCc1cn(Cc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)nn1
InChIInChI=1S/C23H31N7O3/c1-4-5-8-17-13-30(28-25-17)14-20-22(26-27-29(20)3)19-10-11-21(15(2)24-19)33-18-9-6-7-16(12-18)23(31)32/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,31,32)/t16-,18-/m0/s1
InChIKeyYOOCRPRXHRDGKH-WMZOPIPTSA-N
MW453.55 g/mol
LogP3.19
Rot. Bonds9

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

trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 152556323) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID152556323
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCc1cn(Cc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)nn1
InChIInChI=1S/C23H31N7O3/c1-4-5-8-17-13-30(28-25-17)14-20-22(26-27-29(20)3)19-10-11-21(15(2)24-19)33-18-9-6-7-16(12-18)23(31)32/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,31,32)/t16-,18-/m0/s1
InChIKeyYOOCRPRXHRDGKH-WMZOPIPTSA-N
XLogP3.19
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 152556323) is trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCCc1cn(Cc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)nn1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is YOOCRPRXHRDGKH-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-4-5-8-17-13-30(28-25-17)14-20-22(26-27-29(20)3)19-10-11-21(15(2)24-19)33-18-9-6-7-16(12-18)23(31)32/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,31,32)/t16-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[(4-butyltriazol-1-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152556323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).