3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile

C13H15N5 — CID 112593670

IUPAC3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCCCn1c(CN)nnc1-c1cccc(C#N)c1
InChIInChI=1S/C13H15N5/c1-2-6-18-12(9-15)16-17-13(18)11-5-3-4-10(7-11)8-14/h3-5,7H,2,6,9,15H2,1H3
InChIKeyXCUMUDQKNATRFU-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.69
Rot. Bonds4

About 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile

3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 112593670) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID112593670
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCCCn1c(CN)nnc1-c1cccc(C#N)c1
InChIInChI=1S/C13H15N5/c1-2-6-18-12(9-15)16-17-13(18)11-5-3-4-10(7-11)8-14/h3-5,7H,2,6,9,15H2,1H3
InChIKeyXCUMUDQKNATRFU-UHFFFAOYSA-N
XLogP1.69
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile (CID 112593670) is 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile is CCCn1c(CN)nnc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is XCUMUDQKNATRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-2-6-18-12(9-15)16-17-13(18)11-5-3-4-10(7-11)8-14/h3-5,7H,2,6,9,15H2,1H3.
What are the key properties of 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile?
3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 112593670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).