3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine

C11H15N5 — CID 62951893

IUPAC3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(Cc2ccncc2)n1
InChIInChI=1S/C11H15N5/c12-5-1-2-10-14-11(16-15-10)8-9-3-6-13-7-4-9/h3-4,6-7H,1-2,5,8,12H2,(H,14,15,16)
InChIKeyWFPKGIBCEBLSQN-UHFFFAOYSA-N
MW217.28 g/mol
LogP0.68
Rot. Bonds5

About 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine

3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 62951893) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID62951893
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(Cc2ccncc2)n1
InChIInChI=1S/C11H15N5/c12-5-1-2-10-14-11(16-15-10)8-9-3-6-13-7-4-9/h3-4,6-7H,1-2,5,8,12H2,(H,14,15,16)
InChIKeyWFPKGIBCEBLSQN-UHFFFAOYSA-N
XLogP0.68
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (CID 62951893) is 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine is NCCCc1n[nH]c(Cc2ccncc2)n1.
What is the InChIKey of 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is WFPKGIBCEBLSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c12-5-1-2-10-14-11(16-15-10)8-9-3-6-13-7-4-9/h3-4,6-7H,1-2,5,8,12H2,(H,14,15,16).
What are the key properties of 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 217.28 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 62951893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).