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

C15H14N6 — CID 58906746

IUPAC(3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESc1ccc(C[C@H]2C3Cc4c(-c5nn[nH]n5)n[nH]c4C32)cc1
InChIInChI=1S/C15H14N6/c1-2-4-8(5-3-1)6-9-10-7-11-13(12(9)10)16-17-14(11)15-18-20-21-19-15/h1-5,9-10,12H,6-7H2,(H,16,17)(H,18,19,20,21)/t9-,10?,12?/m0/s1
InChIKeyZYICRESAGWVMJD-BMQDGWLCSA-N
MW278.32 g/mol
LogP1.72
Rot. Bonds3

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

(3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (PubChem CID 58906746) has the molecular formula C15H14N6 and a molecular weight of 278.32 g/mol. Its IUPAC name is (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.

Molecular Properties

Compound Name(3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
PubChem CID58906746
Molecular FormulaC15H14N6
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name(3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
SMILESc1ccc(C[C@H]2C3Cc4c(-c5nn[nH]n5)n[nH]c4C32)cc1
InChIInChI=1S/C15H14N6/c1-2-4-8(5-3-1)6-9-10-7-11-13(12(9)10)16-17-14(11)15-18-20-21-19-15/h1-5,9-10,12H,6-7H2,(H,16,17)(H,18,19,20,21)/t9-,10?,12?/m0/s1
InChIKeyZYICRESAGWVMJD-BMQDGWLCSA-N
XLogP1.72
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The IUPAC name of (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene (CID 58906746) is (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene.
What is the SMILES notation for (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The canonical SMILES for (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is c1ccc(C[C@H]2C3Cc4c(-c5nn[nH]n5)n[nH]c4C32)cc1.
What is the InChIKey of (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
The InChIKey is ZYICRESAGWVMJD-BMQDGWLCSA-N. The full InChI is InChI=1S/C15H14N6/c1-2-4-8(5-3-1)6-9-10-7-11-13(12(9)10)16-17-14(11)15-18-20-21-19-15/h1-5,9-10,12H,6-7H2,(H,16,17)(H,18,19,20,21)/t9-,10?,12?/m0/s1.
What are the key properties of (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene?
(3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene has a molecular weight of 278.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-7-(2H-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene is sourced from PubChem (CID 58906746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).