3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid

C18H27N3O4 — CID 123197655

IUPAC3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid
SMILESCC(C)CC1CC(n2nnc(C(CC(=O)O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C18H27N3O4/c1-10(2)5-11-6-14(7-11)21-18(12-3-4-12)17(19-20-21)13(8-15(22)23)9-16(24)25/h10-14H,3-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyADLJTCGXRUSDSA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.19
Rot. Bonds9

About 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid

3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid (PubChem CID 123197655) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid
PubChem CID123197655
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid
SMILESCC(C)CC1CC(n2nnc(C(CC(=O)O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C18H27N3O4/c1-10(2)5-11-6-14(7-11)21-18(12-3-4-12)17(19-20-21)13(8-15(22)23)9-16(24)25/h10-14H,3-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyADLJTCGXRUSDSA-UHFFFAOYSA-N
XLogP3.19
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 71114717
3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoic acid
CID 71114806
4-(1,5-Dimethyltriazol-4-yl)-8-methoxy-8-oxooctanoic acid
CID 71127312
tert-Butyl 3-[5-cyclopropyl-1-(3-isobutylcyclobutyl)-1H-[1,2,3]triazol-4-yl]-5-hydroxyvalerate
CID 71127315
Tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
CID 71127316
tert-Butyl 3-[5-cyclopropyl-1-(3-isobutylcyclobutyl)-1H-[1,2,3]triazol-4-yl]-5-oxovalerate
CID 86675058
Mono-tert-butyl 3-[5-cyclopropyl-1-(3-isobutylcyclobutyl)-1H-[1,2,3]triazol-4-yl]glutarate
CID 86675059
3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid
CID 89286682
4-[1-(2-Cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid
CID 118422865
(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
CID 121333626
3-[5-Cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
CID 121333628
(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 121340191

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid?
The IUPAC name of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid (CID 123197655) is 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid.
What is the SMILES notation for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid?
The canonical SMILES for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid is CC(C)CC1CC(n2nnc(C(CC(=O)O)CC(=O)O)c2C2CC2)C1.
What is the InChIKey of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid?
The InChIKey is ADLJTCGXRUSDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-10(2)5-11-6-14(7-11)21-18(12-3-4-12)17(19-20-21)13(8-15(22)23)9-16(24)25/h10-14H,3-9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid?
3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid has a molecular weight of 349.43 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid is sourced from PubChem (CID 123197655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).