methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate

C14H12N4O3S — CID 2113028

IUPACmethyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2-c2ccccc2)o1
InChIInChI=1S/C14H12N4O3S/c1-20-13(19)12-8-7-11(21-12)9-22-14-15-16-17-18(14)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyDJQLJGGRVFYZAV-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.33
Rot. Bonds5

About methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2113028) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2113028
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Namemethyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnnn2-c2ccccc2)o1
InChIInChI=1S/C14H12N4O3S/c1-20-13(19)12-8-7-11(21-12)9-22-14-15-16-17-18(14)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyDJQLJGGRVFYZAV-UHFFFAOYSA-N
XLogP2.33
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate (CID 2113028) is methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnnn2-c2ccccc2)o1.
What is the InChIKey of methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is DJQLJGGRVFYZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-20-13(19)12-8-7-11(21-12)9-22-14-15-16-17-18(14)10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2113028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).