3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile

C16H15N5S — CID 72884252

IUPAC3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile
SMILESCCCc1nc(Cn2cc(-c3cccc(C#N)c3)nn2)cs1
InChIInChI=1S/C16H15N5S/c1-2-4-16-18-14(11-22-16)9-21-10-15(19-20-21)13-6-3-5-12(7-13)8-17/h3,5-7,10-11H,2,4,9H2,1H3
InChIKeyBSXNFZWODZQKOA-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.27
Rot. Bonds5

About 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile

3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile (PubChem CID 72884252) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile
PubChem CID72884252
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile
SMILESCCCc1nc(Cn2cc(-c3cccc(C#N)c3)nn2)cs1
InChIInChI=1S/C16H15N5S/c1-2-4-16-18-14(11-22-16)9-21-10-15(19-20-21)13-6-3-5-12(7-13)8-17/h3,5-7,10-11H,2,4,9H2,1H3
InChIKeyBSXNFZWODZQKOA-UHFFFAOYSA-N
XLogP3.27
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile?
The IUPAC name of 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile (CID 72884252) is 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile is CCCc1nc(Cn2cc(-c3cccc(C#N)c3)nn2)cs1.
What is the InChIKey of 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile?
The InChIKey is BSXNFZWODZQKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c1-2-4-16-18-14(11-22-16)9-21-10-15(19-20-21)13-6-3-5-12(7-13)8-17/h3,5-7,10-11H,2,4,9H2,1H3.
What are the key properties of 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile?
3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile has a molecular weight of 309.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile is sourced from PubChem (CID 72884252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).