(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline

C21H21N7 — CID 72893393

IUPAC(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc(Cn2nc(Cn3cncn3)nc2[C@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C21H21N7/c1-2-6-16(7-3-1)12-28-21(25-20(26-28)13-27-15-22-14-24-27)19-10-17-8-4-5-9-18(17)11-23-19/h1-9,14-15,19,23H,10-13H2/t19-/m1/s1
InChIKeyMROLPDRLWUXEIR-LJQANCHMSA-N
MW371.45 g/mol
LogP2.35
Rot. Bonds5

About (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline

(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 72893393) has the molecular formula C21H21N7 and a molecular weight of 371.45 g/mol. Its IUPAC name is (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID72893393
Molecular FormulaC21H21N7
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc(Cn2nc(Cn3cncn3)nc2[C@H]2Cc3ccccc3CN2)cc1
InChIInChI=1S/C21H21N7/c1-2-6-16(7-3-1)12-28-21(25-20(26-28)13-27-15-22-14-24-27)19-10-17-8-4-5-9-18(17)11-23-19/h1-9,14-15,19,23H,10-13H2/t19-/m1/s1
InChIKeyMROLPDRLWUXEIR-LJQANCHMSA-N
XLogP2.35
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline (CID 72893393) is (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline is c1ccc(Cn2nc(Cn3cncn3)nc2[C@H]2Cc3ccccc3CN2)cc1.
What is the InChIKey of (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MROLPDRLWUXEIR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N7/c1-2-6-16(7-3-1)12-28-21(25-20(26-28)13-27-15-22-14-24-27)19-10-17-8-4-5-9-18(17)11-23-19/h1-9,14-15,19,23H,10-13H2/t19-/m1/s1.
What are the key properties of (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline?
(3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 371.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 72893393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).