(2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene

C14H12N6 — CID 58906719

IUPAC(2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESc1ccc([C@@H]2[C@@H]3Cc4c(-c5nn[nH]n5)n[nH]c4[C@@H]32)cc1
InChIInChI=1S/C14H12N6/c1-2-4-7(5-3-1)10-8-6-9-12(11(8)10)15-16-13(9)14-17-19-20-18-14/h1-5,8,10-11H,6H2,(H,15,16)(H,17,18,19,20)/t8-,10+,11-/m0/s1
InChIKeyADDWQSJBENMLJW-GDPRMGEGSA-N
MW264.29 g/mol
LogP1.64
Rot. Bonds2

About (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene

(2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 58906719) has the molecular formula C14H12N6 and a molecular weight of 264.29 g/mol. Its IUPAC name is (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.

Molecular Properties

Compound Name(2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID58906719
Molecular FormulaC14H12N6
Molecular Weight264.29 g/mol
Exact Mass264.11
IUPAC Name(2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESc1ccc([C@@H]2[C@@H]3Cc4c(-c5nn[nH]n5)n[nH]c4[C@@H]32)cc1
InChIInChI=1S/C14H12N6/c1-2-4-7(5-3-1)10-8-6-9-12(11(8)10)15-16-13(9)14-17-19-20-18-14/h1-5,8,10-11H,6H2,(H,15,16)(H,17,18,19,20)/t8-,10+,11-/m0/s1
InChIKeyADDWQSJBENMLJW-GDPRMGEGSA-N
XLogP1.64
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The IUPAC name of (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 58906719) is (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.
What is the SMILES notation for (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The canonical SMILES for (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is c1ccc([C@@H]2[C@@H]3Cc4c(-c5nn[nH]n5)n[nH]c4[C@@H]32)cc1.
What is the InChIKey of (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is ADDWQSJBENMLJW-GDPRMGEGSA-N. The full InChI is InChI=1S/C14H12N6/c1-2-4-7(5-3-1)10-8-6-9-12(11(8)10)15-16-13(9)14-17-19-20-18-14/h1-5,8,10-11H,6H2,(H,15,16)(H,17,18,19,20)/t8-,10+,11-/m0/s1.
What are the key properties of (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
(2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene has a molecular weight of 264.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-phenyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is sourced from PubChem (CID 58906719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).