methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate

C13H13FN4O2S — CID 103749270

IUPACmethyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2nnnn2C2CC2)cc1F
InChIInChI=1S/C13H13FN4O2S/c1-20-12(19)10-5-2-8(6-11(10)14)7-21-13-15-16-17-18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyLOULMJLXDAHNPM-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate

methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 103749270) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID103749270
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC Namemethyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2nnnn2C2CC2)cc1F
InChIInChI=1S/C13H13FN4O2S/c1-20-12(19)10-5-2-8(6-11(10)14)7-21-13-15-16-17-18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3
InChIKeyLOULMJLXDAHNPM-UHFFFAOYSA-N
XLogP2.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate (CID 103749270) is methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2nnnn2C2CC2)cc1F.
What is the InChIKey of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is LOULMJLXDAHNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-20-12(19)10-5-2-8(6-11(10)14)7-21-13-15-16-17-18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3.
What are the key properties of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate has a molecular weight of 308.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 103749270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).