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

C14H23N3O2S — CID 65038835

IUPAC2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(CC)(CC)n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C14H23N3O2S/c1-4-14(5-2,6-3)17-12(10-7-8-10)15-16-13(17)20-9-11(18)19/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyOLCHVAFCHPDRTR-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.26
Rot. Bonds8

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

2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 65038835) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID65038835
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(CC)(CC)n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C14H23N3O2S/c1-4-14(5-2,6-3)17-12(10-7-8-10)15-16-13(17)20-9-11(18)19/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeyOLCHVAFCHPDRTR-UHFFFAOYSA-N
XLogP3.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392382
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115569085
2-[(5-cyclohexyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 113300804
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
2-[[5-cyclopropyl-4-(2,6-dimethylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017935
2-[[5-cyclopropyl-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017943
2-[[4-tert-butyl-5-(cyclopentylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392344
2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61480285
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63960382

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 65038835) is 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(CC)(CC)n1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OLCHVAFCHPDRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-14(5-2,6-3)17-12(10-7-8-10)15-16-13(17)20-9-11(18)19/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(3-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.42 g/mol, XLogP of 3.26, 8 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-ethylpentan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65038835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).