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

C15H25N3O2S — CID 115569085

IUPAC2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCCCn1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C15H25N3O2S/c1-2-3-4-5-6-7-10-18-14(12-8-9-12)16-17-15(18)21-11-13(19)20/h12H,2-11H2,1H3,(H,19,20)
InChIKeyDYHKNCJUVJJSDL-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.69
Rot. Bonds11

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

2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 115569085) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID115569085
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCCCn1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C15H25N3O2S/c1-2-3-4-5-6-7-10-18-14(12-8-9-12)16-17-15(18)21-11-13(19)20/h12H,2-11H2,1H3,(H,19,20)
InChIKeyDYHKNCJUVJJSDL-UHFFFAOYSA-N
XLogP3.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 1451227
(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 865740
(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
CID 650635
(5-Cyclohexyl-4-methyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
CID 651175
2-[(5-Cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3167217
2-[[5-Cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074935
2-[[5-Propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074937
2-[[5-Propyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074939
2-[[5-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55176303
2-[[5-Cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63227232
2-[[5-Propan-2-yl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63227275
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
CID 79357705

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 115569085) is 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCCCCCCn1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is DYHKNCJUVJJSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-2-3-4-5-6-7-10-18-14(12-8-9-12)16-17-15(18)21-11-13(19)20/h12H,2-11H2,1H3,(H,19,20).
What are the key properties of 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 311.45 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-octyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115569085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).