2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine

C12H16N4 — CID 64546169

IUPAC2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESc1ccc(CCNCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4/c1-2-4-11(5-3-1)6-8-13-9-7-12-14-10-15-16-12/h1-5,10,13H,6-9H2,(H,14,15,16)
InChIKeyRSWAMFSHCAEJNI-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.18
Rot. Bonds6

About 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine

2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (PubChem CID 64546169) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
PubChem CID64546169
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
SMILESc1ccc(CCNCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4/c1-2-4-11(5-3-1)6-8-13-9-7-12-14-10-15-16-12/h1-5,10,13H,6-9H2,(H,14,15,16)
InChIKeyRSWAMFSHCAEJNI-UHFFFAOYSA-N
XLogP1.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 64532096
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
3-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 64545789
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-[(3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547939
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 66417495
N-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The IUPAC name of 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine (CID 64546169) is 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The canonical SMILES for 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is c1ccc(CCNCCc2ncn[nH]2)cc1.
What is the InChIKey of 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
The InChIKey is RSWAMFSHCAEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-4-11(5-3-1)6-8-13-9-7-12-14-10-15-16-12/h1-5,10,13H,6-9H2,(H,14,15,16).
What are the key properties of 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine?
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 64546169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).