methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate

C17H18N4O3 — CID 18122488

IUPACmethyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1nnc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C17H18N4O3/c1-11(2)12-4-6-13(7-5-12)16-18-20-21(19-16)10-14-8-9-24-15(14)17(22)23-3/h4-9,11H,10H2,1-3H3
InChIKeyHPGUSYJHHXNKJJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate

methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate (PubChem CID 18122488) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
PubChem CID18122488
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1Cn1nnc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C17H18N4O3/c1-11(2)12-4-6-13(7-5-12)16-18-20-21(19-16)10-14-8-9-24-15(14)17(22)23-3/h4-9,11H,10H2,1-3H3
InChIKeyHPGUSYJHHXNKJJ-UHFFFAOYSA-N
XLogP2.89
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-phenyltetrazol-2-yl)methyl]furan-2-carboxylic acid
CID 43244445
methyl 2-[(5-phenyltetrazol-2-yl)methyl]furan-3-carboxylate
CID 134024131
methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
CID 71999533
N-(propan-2-ylcarbamoyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8025143
N-cycloheptyl-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589043
N-(4-ethylphenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490049
N-(3-ethoxypropylcarbamoyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589064
methyl 3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81367682
5-phenyl-3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,2-oxazole
CID 8643026
N-(2-methylbutan-2-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8643218
N-[(1R)-1-phenylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589016
methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 63313612

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate (CID 18122488) is methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate is COC(=O)c1occc1Cn1nnc(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate?
The InChIKey is HPGUSYJHHXNKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11(2)12-4-6-13(7-5-12)16-18-20-21(19-16)10-14-8-9-24-15(14)17(22)23-3/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate?
methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 18122488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).