1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile

C11H11N5 — CID 62950296

IUPAC1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(c1ccc(N)cc1)n1cnc(C#N)n1
InChIInChI=1S/C11H11N5/c1-8(9-2-4-10(13)5-3-9)16-7-14-11(6-12)15-16/h2-5,7-8H,13H2,1H3
InChIKeyNDNJADMQGNGWNM-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.34
Rot. Bonds2

About 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile

1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62950296) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62950296
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(c1ccc(N)cc1)n1cnc(C#N)n1
InChIInChI=1S/C11H11N5/c1-8(9-2-4-10(13)5-3-9)16-7-14-11(6-12)15-16/h2-5,7-8H,13H2,1H3
InChIKeyNDNJADMQGNGWNM-UHFFFAOYSA-N
XLogP1.34
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482004
1-(4-Aminobenzyl)-1,2,4-triazole
CID 821219
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
[1-(3-iodo-4-aminobenzyl)-1H-1,2,4-triazole]
CID 11120110
1-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
2-[(1H-1,2,4-triazol-1-yl)methyl]aniline
CID 6482003
4-(4H-1,2,4-triazol-3-yl)aniline
CID 3052732
4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine hydrochloride
CID 11701279
1-((4-Hydrazinylphenyl)methyl)-1H-1,2,4-triazole hydrochloride (1:2)
CID 23374601

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile (CID 62950296) is 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile is CC(c1ccc(N)cc1)n1cnc(C#N)n1.
What is the InChIKey of 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is NDNJADMQGNGWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c1-8(9-2-4-10(13)5-3-9)16-7-14-11(6-12)15-16/h2-5,7-8H,13H2,1H3.
What are the key properties of 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-aminophenyl)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62950296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).