1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol

C27H28N4O — CID 11080399

IUPAC1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol
SMILESOC1(Cc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCCCC1
InChIInChI=1S/C27H28N4O/c32-26(19-11-4-12-20-26)21-25-28-30-31(29-25)27(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18,32H,4,11-12,19-21H2
InChIKeyJHOWHZDEMYZKPN-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.75
Rot. Bonds6

About 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol

1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol (PubChem CID 11080399) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol
PubChem CID11080399
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol
SMILESOC1(Cc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCCCC1
InChIInChI=1S/C27H28N4O/c32-26(19-11-4-12-20-26)21-25-28-30-31(29-25)27(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18,32H,4,11-12,19-21H2
InChIKeyJHOWHZDEMYZKPN-UHFFFAOYSA-N
XLogP4.75
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol (CID 11080399) is 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol is OC1(Cc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCCCC1.
What is the InChIKey of 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol?
The InChIKey is JHOWHZDEMYZKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c32-26(19-11-4-12-20-26)21-25-28-30-31(29-25)27(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-3,5-10,13-18,32H,4,11-12,19-21H2.
What are the key properties of 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol?
1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol has a molecular weight of 424.55 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-trityltetrazol-5-yl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 11080399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).