4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine

C10H14N6 — CID 106750886

IUPAC4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCCc2ncn[nH]2)cc1N
InChIInChI=1S/C10H14N6/c11-8-2-1-7(5-9(8)12)13-4-3-10-14-6-15-16-10/h1-2,5-6,13H,3-4,11-12H2,(H,14,15,16)
InChIKeyHCGFYMQUEOMEPX-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.62
Rot. Bonds4

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

4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine (PubChem CID 106750886) has the molecular formula C10H14N6 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine
PubChem CID106750886
Molecular FormulaC10H14N6
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Name4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCCc2ncn[nH]2)cc1N
InChIInChI=1S/C10H14N6/c11-8-2-1-7(5-9(8)12)13-4-3-10-14-6-15-16-10/h1-2,5-6,13H,3-4,11-12H2,(H,14,15,16)
InChIKeyHCGFYMQUEOMEPX-UHFFFAOYSA-N
XLogP0.62
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
CID 64546285
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
6-chloro-2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2,4-diamine
CID 104924795
N-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 64531874
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750805
4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4,8-diamine
CID 83060979
6-(2-methylpropoxy)-2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2,5-diamine
CID 64548244
2-propan-2-yloxy-4-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 83001895
3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
CID 113392706
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 61360611
2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 66417495

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine (CID 106750886) is 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine is Nc1ccc(NCCc2ncn[nH]2)cc1N.
What is the InChIKey of 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine?
The InChIKey is HCGFYMQUEOMEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6/c11-8-2-1-7(5-9(8)12)13-4-3-10-14-6-15-16-10/h1-2,5-6,13H,3-4,11-12H2,(H,14,15,16).
What are the key properties of 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine?
4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine has a molecular weight of 218.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 106750886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).