(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate

C7H6FN5O2S — CID 142433509

IUPAC(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate
SMILESO=C(OCc1ncn(SF)n1)n1ccnc1
InChIInChI=1S/C7H6FN5O2S/c8-16-13-5-10-6(11-13)3-15-7(14)12-2-1-9-4-12/h1-2,4-5H,3H2
InChIKeyXCIRCIFZBGBHRM-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.04
Rot. Bonds3

About (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate

(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate (PubChem CID 142433509) has the molecular formula C7H6FN5O2S and a molecular weight of 243.22 g/mol. Its IUPAC name is (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate
PubChem CID142433509
Molecular FormulaC7H6FN5O2S
Molecular Weight243.22 g/mol
Exact Mass243.02
IUPAC Name(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate
SMILESO=C(OCc1ncn(SF)n1)n1ccnc1
InChIInChI=1S/C7H6FN5O2S/c8-16-13-5-10-6(11-13)3-15-7(14)12-2-1-9-4-12/h1-2,4-5H,3H2
InChIKeyXCIRCIFZBGBHRM-UHFFFAOYSA-N
XLogP1.04
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate?
The IUPAC name of (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate (CID 142433509) is (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate.
What is the SMILES notation for (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate?
The canonical SMILES for (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate is O=C(OCc1ncn(SF)n1)n1ccnc1.
What is the InChIKey of (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate?
The InChIKey is XCIRCIFZBGBHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN5O2S/c8-16-13-5-10-6(11-13)3-15-7(14)12-2-1-9-4-12/h1-2,4-5H,3H2.
What are the key properties of (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate?
(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate has a molecular weight of 243.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate is sourced from PubChem (CID 142433509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).