butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C10H17N3O2S — CID 60626143

IUPACbutyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(C)n1C
InChIInChI=1S/C10H17N3O2S/c1-4-5-6-15-9(14)7-16-10-12-11-8(2)13(10)3/h4-7H2,1-3H3
InChIKeyPEYQKEAHEIMGTI-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.56
Rot. Bonds6

About butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate

butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 60626143) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID60626143
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Namebutyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(C)n1C
InChIInChI=1S/C10H17N3O2S/c1-4-5-6-15-9(14)7-16-10-12-11-8(2)13(10)3/h4-7H2,1-3H3
InChIKeyPEYQKEAHEIMGTI-UHFFFAOYSA-N
XLogP1.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
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 butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 60626143) is butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nnc(C)n1C.
What is the InChIKey of butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is PEYQKEAHEIMGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-4-5-6-15-9(14)7-16-10-12-11-8(2)13(10)3/h4-7H2,1-3H3.
What are the key properties of butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 243.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 60626143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).