3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole

C10H9F2N3OS — CID 154805171

IUPAC3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CS(=O)c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C10H9F2N3OS/c1-6-13-10(15-14-6)5-17(16)9-4-7(11)2-3-8(9)12/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyIXMNREQXMSVFDI-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.70
Rot. Bonds3

About 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole

3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 154805171) has the molecular formula C10H9F2N3OS and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole
PubChem CID154805171
Molecular FormulaC10H9F2N3OS
Molecular Weight257.26 g/mol
Exact Mass257.04
IUPAC Name3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CS(=O)c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C10H9F2N3OS/c1-6-13-10(15-14-6)5-17(16)9-4-7(11)2-3-8(9)12/h2-4H,5H2,1H3,(H,13,14,15)
InChIKeyIXMNREQXMSVFDI-UHFFFAOYSA-N
XLogP1.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole (CID 154805171) is 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(CS(=O)c2cc(F)ccc2F)n[nH]1.
What is the InChIKey of 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is IXMNREQXMSVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3OS/c1-6-13-10(15-14-6)5-17(16)9-4-7(11)2-3-8(9)12/h2-4H,5H2,1H3,(H,13,14,15).
What are the key properties of 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole?
3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 257.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)sulfinylmethyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 154805171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).