butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate

C12H16N4O3S — CID 47138505

IUPACbutyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
SMILESCCCCOC(=O)CSc1nnnn1Cc1ccco1
InChIInChI=1S/C12H16N4O3S/c1-2-3-6-19-11(17)9-20-12-13-14-15-16(12)8-10-5-4-7-18-10/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyCRKXJRXXPHDSFZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.75
Rot. Bonds8

About butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate

butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 47138505) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
PubChem CID47138505
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namebutyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
SMILESCCCCOC(=O)CSc1nnnn1Cc1ccco1
InChIInChI=1S/C12H16N4O3S/c1-2-3-6-19-11(17)9-20-12-13-14-15-16(12)8-10-5-4-7-18-10/h4-5,7H,2-3,6,8-9H2,1H3
InChIKeyCRKXJRXXPHDSFZ-UHFFFAOYSA-N
XLogP1.75
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 78764606
5-(2-chloroprop-2-enylsulfanyl)-1-(furan-2-ylmethyl)tetrazole
CID 47138145
methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 31032427
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(3-methoxyphenyl)ethanone
CID 17481501
N-cyclopropyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 47138151
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 18140834
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
1-(furan-2-ylmethyl)-5-(2-naphthalen-2-yloxyethylsulfanyl)tetrazole
CID 46411011
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 18140670
N-(2-ethyl-6-methylphenyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42104009
N-cycloheptyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42140432
N-(2-chlorophenyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140636

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate (CID 47138505) is butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate is CCCCOC(=O)CSc1nnnn1Cc1ccco1.
What is the InChIKey of butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is CRKXJRXXPHDSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-2-3-6-19-11(17)9-20-12-13-14-15-16(12)8-10-5-4-7-18-10/h4-5,7H,2-3,6,8-9H2,1H3.
What are the key properties of butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate?
butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 296.35 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 47138505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).