3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile

C23H17N7S — CID 70682755

IUPAC3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile
SMILESCc1cccc(-c2nc(NCc3cccc(C#N)c3)sc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H17N7S/c1-15-4-2-7-19(28-15)21-22(18-8-9-20-26-14-27-30(20)13-18)31-23(29-21)25-12-17-6-3-5-16(10-17)11-24/h2-10,13-14H,12H2,1H3,(H,25,29)
InChIKeyCBDNDJPIMQLOAF-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.71
Rot. Bonds5

About 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile

3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile (PubChem CID 70682755) has the molecular formula C23H17N7S and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile
PubChem CID70682755
Molecular FormulaC23H17N7S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile
SMILESCc1cccc(-c2nc(NCc3cccc(C#N)c3)sc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C23H17N7S/c1-15-4-2-7-19(28-15)21-22(18-8-9-20-26-14-27-30(20)13-18)31-23(29-21)25-12-17-6-3-5-16(10-17)11-24/h2-10,13-14H,12H2,1H3,(H,25,29)
InChIKeyCBDNDJPIMQLOAF-UHFFFAOYSA-N
XLogP4.71
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile (CID 70682755) is 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile is Cc1cccc(-c2nc(NCc3cccc(C#N)c3)sc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile?
The InChIKey is CBDNDJPIMQLOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7S/c1-15-4-2-7-19(28-15)21-22(18-8-9-20-26-14-27-30(20)13-18)31-23(29-21)25-12-17-6-3-5-16(10-17)11-24/h2-10,13-14H,12H2,1H3,(H,25,29).
What are the key properties of 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile?
3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile has a molecular weight of 423.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 70682755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).