4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one

C13H12N4O3 — CID 137250671

IUPAC4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one
SMILESCc1ccccc1OCc1ccoc1-n1nn[nH]c1=O
InChIInChI=1S/C13H12N4O3/c1-9-4-2-3-5-11(9)20-8-10-6-7-19-12(10)17-13(18)14-15-16-17/h2-7H,8H2,1H3,(H,14,16,18)
InChIKeyIQPJTILEIJFNIP-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.44
Rot. Bonds4

About 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one

4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one (PubChem CID 137250671) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one
PubChem CID137250671
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one
SMILESCc1ccccc1OCc1ccoc1-n1nn[nH]c1=O
InChIInChI=1S/C13H12N4O3/c1-9-4-2-3-5-11(9)20-8-10-6-7-19-12(10)17-13(18)14-15-16-17/h2-7H,8H2,1H3,(H,14,16,18)
InChIKeyIQPJTILEIJFNIP-UHFFFAOYSA-N
XLogP1.44
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-iodo-5-[(2-methylphenoxy)methyl]triazin-4-yl]-1H-tetrazol-5-one
CID 137250727
4-[5-fluoro-4-[(2-methylphenoxy)methyl]-3-pyridinyl]-1H-tetrazol-5-one
CID 137250663
4-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 137255181
ethane;4-(2-methylphenyl)-1H-tetrazol-5-one
CID 145130008
4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137161518
4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137003751
1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one
CID 162136411
4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
CID 137255187
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one
CID 144772941
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one
CID 144773136
4-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1H-tetrazol-5-one
CID 136941922
4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one
CID 137053095

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one (CID 137250671) is 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one is Cc1ccccc1OCc1ccoc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one?
The InChIKey is IQPJTILEIJFNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-9-4-2-3-5-11(9)20-8-10-6-7-19-12(10)17-13(18)14-15-16-17/h2-7H,8H2,1H3,(H,14,16,18).
What are the key properties of 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one?
4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one has a molecular weight of 272.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylphenoxy)methyl]furan-2-yl]-1H-tetrazol-5-one is sourced from PubChem (CID 137250671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).