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

C15H23N3O2S — CID 64741336

IUPAC2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCC(n2c(SCC(=O)O)nnc2C2CC2)CC1C
InChIInChI=1S/C15H23N3O2S/c1-9-3-6-12(7-10(9)2)18-14(11-4-5-11)16-17-15(18)21-8-13(19)20/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyUAVLXYBJYSTEDU-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.33
Rot. Bonds5

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

2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64741336) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64741336
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC1CCC(n2c(SCC(=O)O)nnc2C2CC2)CC1C
InChIInChI=1S/C15H23N3O2S/c1-9-3-6-12(7-10(9)2)18-14(11-4-5-11)16-17-15(18)21-8-13(19)20/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyUAVLXYBJYSTEDU-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
2-[[5-cyclopropyl-4-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63661957
2-[[5-(6-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300708
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379234
2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017935
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
2-[[4-cyclopropyl-5-(2,2-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107180106
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
CID 43794022
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
CID 63099437

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64741336) is 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC1CCC(n2c(SCC(=O)O)nnc2C2CC2)CC1C.
What is the InChIKey of 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UAVLXYBJYSTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-9-3-6-12(7-10(9)2)18-14(11-4-5-11)16-17-15(18)21-8-13(19)20/h9-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(3,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64741336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).