3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

C10H12N4 — CID 80503815

IUPAC3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESNc1cccc(CCc2ncn[nH]2)c1
InChIInChI=1S/C10H12N4/c11-9-3-1-2-8(6-9)4-5-10-12-7-13-14-10/h1-3,6-7H,4-5,11H2,(H,12,13,14)
InChIKeyMXCOPUYFNBNNQN-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.17
Rot. Bonds3

About 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 80503815) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID80503815
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESNc1cccc(CCc2ncn[nH]2)c1
InChIInChI=1S/C10H12N4/c11-9-3-1-2-8(6-9)4-5-10-12-7-13-14-10/h1-3,6-7H,4-5,11H2,(H,12,13,14)
InChIKeyMXCOPUYFNBNNQN-UHFFFAOYSA-N
XLogP1.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 80503815) is 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is Nc1cccc(CCc2ncn[nH]2)c1.
What is the InChIKey of 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is MXCOPUYFNBNNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c11-9-3-1-2-8(6-9)4-5-10-12-7-13-14-10/h1-3,6-7H,4-5,11H2,(H,12,13,14).
What are the key properties of 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 188.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 80503815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).