2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C15H23N3O2S — CID 107180106

IUPAC2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(C)CCCCC1c1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C15H23N3O2S/c1-15(2)8-4-3-5-11(15)13-16-17-14(21-9-12(19)20)18(13)10-6-7-10/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyVRFLZVRTGBIQLG-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.47
Rot. Bonds5

About 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 107180106) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID107180106
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1(C)CCCCC1c1nnc(SCC(=O)O)n1C1CC1
InChIInChI=1S/C15H23N3O2S/c1-15(2)8-4-3-5-11(15)13-16-17-14(21-9-12(19)20)18(13)10-6-7-10/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyVRFLZVRTGBIQLG-UHFFFAOYSA-N
XLogP3.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2,2-dimethylcyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107180102
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300708
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 25473323
2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64741336
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-[[4-cyclopropyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54882406
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
2-[[4-cyclopropyl-5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300663
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
2-[[4-cyclopropyl-5-(1-methylsulfonylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113422198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 107180106) is 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1(C)CCCCC1c1nnc(SCC(=O)O)n1C1CC1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VRFLZVRTGBIQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-15(2)8-4-3-5-11(15)13-16-17-14(21-9-12(19)20)18(13)10-6-7-10/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 107180106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).