2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate

C14H17F2N3O3S — CID 59165293

IUPAC2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate
SMILESCCCc1nc(-c2ccc(F)cc2F)n(CCOS(C)(=O)=O)n1
InChIInChI=1S/C14H17F2N3O3S/c1-3-4-13-17-14(11-6-5-10(15)9-12(11)16)19(18-13)7-8-22-23(2,20)21/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyAKDRIOGQACSITL-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.15
Rot. Bonds7

About 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate

2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate (PubChem CID 59165293) has the molecular formula C14H17F2N3O3S and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate
PubChem CID59165293
Molecular FormulaC14H17F2N3O3S
Molecular Weight345.37 g/mol
Exact Mass345.10
IUPAC Name2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate
SMILESCCCc1nc(-c2ccc(F)cc2F)n(CCOS(C)(=O)=O)n1
InChIInChI=1S/C14H17F2N3O3S/c1-3-4-13-17-14(11-6-5-10(15)9-12(11)16)19(18-13)7-8-22-23(2,20)21/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyAKDRIOGQACSITL-UHFFFAOYSA-N
XLogP2.15
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate (CID 59165293) is 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate is CCCc1nc(-c2ccc(F)cc2F)n(CCOS(C)(=O)=O)n1.
What is the InChIKey of 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate?
The InChIKey is AKDRIOGQACSITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3S/c1-3-4-13-17-14(11-6-5-10(15)9-12(11)16)19(18-13)7-8-22-23(2,20)21/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate?
2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate has a molecular weight of 345.37 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 59165293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).