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

C11H17N3O2S2 — CID 63960382

IUPAC2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCSCCCn1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C11H17N3O2S2/c1-17-6-2-5-14-10(8-3-4-8)12-13-11(14)18-7-9(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyHGJKRCPXCQXXCB-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.09
Rot. Bonds8

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

2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63960382) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63960382
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCSCCCn1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C11H17N3O2S2/c1-17-6-2-5-14-10(8-3-4-8)12-13-11(14)18-7-9(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyHGJKRCPXCQXXCB-UHFFFAOYSA-N
XLogP2.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63960382) is 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CSCCCn1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HGJKRCPXCQXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-17-6-2-5-14-10(8-3-4-8)12-13-11(14)18-7-9(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 287.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(3-methylsulfanylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63960382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).