4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol

C14H16N4O2 — CID 107051602

IUPAC4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1ccc(OCc2nnn(C)n2)c(C#CCCO)c1
InChIInChI=1S/C14H16N4O2/c1-11-6-7-13(12(9-11)5-3-4-8-19)20-10-14-15-17-18(2)16-14/h6-7,9,19H,4,8,10H2,1-2H3
InChIKeyDLDYOTLNDJNBFG-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.83
Rot. Bonds4

About 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol

4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol (PubChem CID 107051602) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol
PubChem CID107051602
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1ccc(OCc2nnn(C)n2)c(C#CCCO)c1
InChIInChI=1S/C14H16N4O2/c1-11-6-7-13(12(9-11)5-3-4-8-19)20-10-14-15-17-18(2)16-14/h6-7,9,19H,4,8,10H2,1-2H3
InChIKeyDLDYOTLNDJNBFG-UHFFFAOYSA-N
XLogP0.83
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
3-[5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051752
4-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
4-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800079
3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55108396
5-[(4-bromo-2-methylphenoxy)methyl]-2-methyltetrazole
CID 107043113
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
CID 65180661
4-[2-(cyclopentylmethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 61342842
4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
CID 55055629
3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051748
5-[(3,5-dimethylphenoxy)methyl]-2-methyltetrazole
CID 107055235
5-[(2,3-dimethylphenoxy)methyl]-2-methyltetrazole
CID 107055284

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol (CID 107051602) is 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol is Cc1ccc(OCc2nnn(C)n2)c(C#CCCO)c1.
What is the InChIKey of 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol?
The InChIKey is DLDYOTLNDJNBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-11-6-7-13(12(9-11)5-3-4-8-19)20-10-14-15-17-18(2)16-14/h6-7,9,19H,4,8,10H2,1-2H3.
What are the key properties of 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol?
4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol has a molecular weight of 272.31 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 107051602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).