4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline

C12H14N4 — CID 28887886

IUPAC4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
SMILESNc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C12H14N4/c13-10-6-4-9(5-7-10)12-15-14-11-3-1-2-8-16(11)12/h4-7H,1-3,8,13H2
InChIKeyKCPFTLWQDHXIEE-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.86
Rot. Bonds1

About 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline

4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline (PubChem CID 28887886) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
PubChem CID28887886
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline
SMILESNc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C12H14N4/c13-10-6-4-9(5-7-10)12-15-14-11-3-1-2-8-16(11)12/h4-7H,1-3,8,13H2
InChIKeyKCPFTLWQDHXIEE-UHFFFAOYSA-N
XLogP1.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The IUPAC name of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline (CID 28887886) is 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline is Nc1ccc(-c2nnc3n2CCCC3)cc1.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
The InChIKey is KCPFTLWQDHXIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c13-10-6-4-9(5-7-10)12-15-14-11-3-1-2-8-16(11)12/h4-7H,1-3,8,13H2.
What are the key properties of 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline?
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline has a molecular weight of 214.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)aniline is sourced from PubChem (CID 28887886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).