(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol

C29H26N4O2 — CID 70353435

IUPAC(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C29H26N4O2/c1-21(34)27(35)22-12-11-13-23(20-22)28-30-32-33(31-28)29(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21,27,34-35H,1H3/t21-,27+/m0/s1
InChIKeyMZQCFUARILPXCM-KDYSTLNUSA-N
MW462.55 g/mol
LogP4.59
Rot. Bonds7

About (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol

(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol (PubChem CID 70353435) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol
PubChem CID70353435
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol
SMILESC[C@H](O)[C@@H](O)c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C29H26N4O2/c1-21(34)27(35)22-12-11-13-23(20-22)28-30-32-33(31-28)29(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21,27,34-35H,1H3/t21-,27+/m0/s1
InChIKeyMZQCFUARILPXCM-KDYSTLNUSA-N
XLogP4.59
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol?
The IUPAC name of (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol (CID 70353435) is (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol?
The canonical SMILES for (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol is C[C@H](O)[C@@H](O)c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1.
What is the InChIKey of (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol?
The InChIKey is MZQCFUARILPXCM-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-21(34)27(35)22-12-11-13-23(20-22)28-30-32-33(31-28)29(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-21,27,34-35H,1H3/t21-,27+/m0/s1.
What are the key properties of (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol?
(1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol has a molecular weight of 462.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(2-trityltetrazol-5-yl)phenyl]propane-1,2-diol is sourced from PubChem (CID 70353435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).