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

C13H21N3O2S — CID 113300804

IUPAC2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyNUKWXKGBZCLBFK-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.91
Rot. Bonds6

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

2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 113300804) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID113300804
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1C1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyNUKWXKGBZCLBFK-UHFFFAOYSA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[[4-propyl-5-(thian-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300815
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
2-[[5-[cyclopentyl(methyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43646021
2-[[5-(1,4-dioxan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392731
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
N-cyclohexyl-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1147238
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65038835
(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 865741

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 113300804) is 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is NUKWXKGBZCLBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 113300804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).