3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline

C13H17N5 — CID 66487005

IUPAC3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(-c2n[nH]c(C3CCNCC3)n2)c1
InChIInChI=1S/C13H17N5/c14-11-3-1-2-10(8-11)13-16-12(17-18-13)9-4-6-15-7-5-9/h1-3,8-9,15H,4-7,14H2,(H,16,17,18)
InChIKeyPRXYOLHUUUMYTN-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.52
Rot. Bonds2

About 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline

3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 66487005) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID66487005
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1cccc(-c2n[nH]c(C3CCNCC3)n2)c1
InChIInChI=1S/C13H17N5/c14-11-3-1-2-10(8-11)13-16-12(17-18-13)9-4-6-15-7-5-9/h1-3,8-9,15H,4-7,14H2,(H,16,17,18)
InChIKeyPRXYOLHUUUMYTN-UHFFFAOYSA-N
XLogP1.52
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.52
H-Bond Donors ≤ 53
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 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline (CID 66487005) is 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline is Nc1cccc(-c2n[nH]c(C3CCNCC3)n2)c1.
What is the InChIKey of 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is PRXYOLHUUUMYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c14-11-3-1-2-10(8-11)13-16-12(17-18-13)9-4-6-15-7-5-9/h1-3,8-9,15H,4-7,14H2,(H,16,17,18).
What are the key properties of 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline?
3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 243.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 66487005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).