(1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene

C14H16N6 — CID 10492125

IUPAC(1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene
SMILESc1ccc2c(c1)nnn2CN1N=N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C14H16N6/c1-2-4-12-11(3-1)15-17-19(12)8-20-14-10-6-5-9(7-10)13(14)16-18-20/h1-4,9-10,13-14H,5-8H2/t9-,10+,13+,14-/m0/s1
InChIKeyQIPCAVLHNCWDKK-PJQZNRQZSA-N
MW268.32 g/mol
LogP2.24
Rot. Bonds2

About (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene

(1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene (PubChem CID 10492125) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene
PubChem CID10492125
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name(1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene
SMILESc1ccc2c(c1)nnn2CN1N=N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C14H16N6/c1-2-4-12-11(3-1)15-17-19(12)8-20-14-10-6-5-9(7-10)13(14)16-18-20/h1-4,9-10,13-14H,5-8H2/t9-,10+,13+,14-/m0/s1
InChIKeyQIPCAVLHNCWDKK-PJQZNRQZSA-N
XLogP2.24
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene?
The IUPAC name of (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene (CID 10492125) is (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene.
What is the SMILES notation for (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene?
The canonical SMILES for (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene is c1ccc2c(c1)nnn2CN1N=N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene?
The InChIKey is QIPCAVLHNCWDKK-PJQZNRQZSA-N. The full InChI is InChI=1S/C14H16N6/c1-2-4-12-11(3-1)15-17-19(12)8-20-14-10-6-5-9(7-10)13(14)16-18-20/h1-4,9-10,13-14H,5-8H2/t9-,10+,13+,14-/m0/s1.
What are the key properties of (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene?
(1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene has a molecular weight of 268.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene is sourced from PubChem (CID 10492125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).