3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile

C17H11N7S — CID 10154604

IUPAC3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2cncn2)c1
InChIInChI=1S/C17H11N7S/c18-8-12-3-1-4-13(7-12)15-16(24-11-20-10-21-24)25-17(23-15)22-14-5-2-6-19-9-14/h1-7,9-11H,(H,22,23)
InChIKeyZNFMHXOUXUCSJG-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.40
Rot. Bonds4

About 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile

3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 10154604) has the molecular formula C17H11N7S and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID10154604
Molecular FormulaC17H11N7S
Molecular Weight345.39 g/mol
Exact Mass345.08
IUPAC Name3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2cncn2)c1
InChIInChI=1S/C17H11N7S/c18-8-12-3-1-4-13(7-12)15-16(24-11-20-10-21-24)25-17(23-15)22-14-5-2-6-19-9-14/h1-7,9-11H,(H,22,23)
InChIKeyZNFMHXOUXUCSJG-UHFFFAOYSA-N
XLogP3.40
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile (CID 10154604) is 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile is N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2cncn2)c1.
What is the InChIKey of 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is ZNFMHXOUXUCSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7S/c18-8-12-3-1-4-13(7-12)15-16(24-11-20-10-21-24)25-17(23-15)22-14-5-2-6-19-9-14/h1-7,9-11H,(H,22,23).
What are the key properties of 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 345.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-3-ylamino)-5-(1,2,4-triazol-1-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 10154604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).