6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C20H16N8 — CID 46987796

IUPAC6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cnccc1-n1nc(-c2ccccc2)nc1Cc1cnc2ncnn2c1
InChIInChI=1S/C20H16N8/c1-14-10-21-8-7-17(14)28-18(25-19(26-28)16-5-3-2-4-6-16)9-15-11-22-20-23-13-24-27(20)12-15/h2-8,10-13H,9H2,1H3
InChIKeyVRXDYYTWVUDSLL-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.67
Rot. Bonds4

About 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46987796) has the molecular formula C20H16N8 and a molecular weight of 368.40 g/mol. Its IUPAC name is 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46987796
Molecular FormulaC20H16N8
Molecular Weight368.40 g/mol
Exact Mass368.15
IUPAC Name6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cnccc1-n1nc(-c2ccccc2)nc1Cc1cnc2ncnn2c1
InChIInChI=1S/C20H16N8/c1-14-10-21-8-7-17(14)28-18(25-19(26-28)16-5-3-2-4-6-16)9-15-11-22-20-23-13-24-27(20)12-15/h2-8,10-13H,9H2,1H3
InChIKeyVRXDYYTWVUDSLL-UHFFFAOYSA-N
XLogP2.67
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46987796) is 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cnccc1-n1nc(-c2ccccc2)nc1Cc1cnc2ncnn2c1.
What is the InChIKey of 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VRXDYYTWVUDSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8/c1-14-10-21-8-7-17(14)28-18(25-19(26-28)16-5-3-2-4-6-16)9-15-11-22-20-23-13-24-27(20)12-15/h2-8,10-13H,9H2,1H3.
What are the key properties of 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 368.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-methyl-4-pyridinyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46987796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).