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

C11H12N4O3S — CID 60564184

IUPACmethyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESC=CCn1nnnc1SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C11H12N4O3S/c1-3-6-15-11(12-13-14-15)19-7-8-4-5-9(18-8)10(16)17-2/h3-5H,1,6-7H2,2H3
InChIKeyLOCZYYUPVCQVGH-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.53
Rot. Bonds6

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

methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 60564184) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID60564184
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Namemethyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate
SMILESC=CCn1nnnc1SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C11H12N4O3S/c1-3-6-15-11(12-13-14-15)19-7-8-4-5-9(18-8)10(16)17-2/h3-5H,1,6-7H2,2H3
InChIKeyLOCZYYUPVCQVGH-UHFFFAOYSA-N
XLogP1.53
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
methyl 5-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 2514559
methyl 5-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7413654
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
CID 60563802
methyl 5-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 38668655
N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
methyl 5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 40567749
N-(2,5-dimethoxyphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 35141887
methyl 5-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7421289
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60564017
N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9151502
N-[(3-chlorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60563768

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate (CID 60564184) is methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate is C=CCn1nnnc1SCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is LOCZYYUPVCQVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-3-6-15-11(12-13-14-15)19-7-8-4-5-9(18-8)10(16)17-2/h3-5H,1,6-7H2,2H3.
What are the key properties of methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 60564184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).