4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol

C20H24N4O3 — CID 135987553

IUPAC4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol
SMILESCOCCCn1nnnc1-c1cc(-c2cccc(C(C)C)c2)c(O)cc1O
InChIInChI=1S/C20H24N4O3/c1-13(2)14-6-4-7-15(10-14)16-11-17(19(26)12-18(16)25)20-21-22-23-24(20)8-5-9-27-3/h4,6-7,10-13,25-26H,5,8-9H2,1-3H3
InChIKeySGPGBCVFHSKTNT-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.58
Rot. Bonds7

About 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol

4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol (PubChem CID 135987553) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol
PubChem CID135987553
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol
SMILESCOCCCn1nnnc1-c1cc(-c2cccc(C(C)C)c2)c(O)cc1O
InChIInChI=1S/C20H24N4O3/c1-13(2)14-6-4-7-15(10-14)16-11-17(19(26)12-18(16)25)20-21-22-23-24(20)8-5-9-27-3/h4,6-7,10-13,25-26H,5,8-9H2,1-3H3
InChIKeySGPGBCVFHSKTNT-UHFFFAOYSA-N
XLogP3.58
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol?
The IUPAC name of 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol (CID 135987553) is 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol.
What is the SMILES notation for 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol?
The canonical SMILES for 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol is COCCCn1nnnc1-c1cc(-c2cccc(C(C)C)c2)c(O)cc1O.
What is the InChIKey of 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol?
The InChIKey is SGPGBCVFHSKTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-13(2)14-6-4-7-15(10-14)16-11-17(19(26)12-18(16)25)20-21-22-23-24(20)8-5-9-27-3/h4,6-7,10-13,25-26H,5,8-9H2,1-3H3.
What are the key properties of 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol?
4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol has a molecular weight of 368.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxypropyl)tetrazol-5-yl]-6-(3-propan-2-ylphenyl)benzene-1,3-diol is sourced from PubChem (CID 135987553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).