4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline

C14H21N5 — CID 98016995

IUPAC4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-n2cnnc2CCN)cc1
InChIInChI=1S/C14H21N5/c1-3-18(4-2)12-5-7-13(8-6-12)19-11-16-17-14(19)9-10-15/h5-8,11H,3-4,9-10,15H2,1-2H3
InChIKeyXESZKFPSNXEVLM-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.61
Rot. Bonds6

About 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline

4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline (PubChem CID 98016995) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline
PubChem CID98016995
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-n2cnnc2CCN)cc1
InChIInChI=1S/C14H21N5/c1-3-18(4-2)12-5-7-13(8-6-12)19-11-16-17-14(19)9-10-15/h5-8,11H,3-4,9-10,15H2,1-2H3
InChIKeyXESZKFPSNXEVLM-UHFFFAOYSA-N
XLogP1.61
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82487209
2-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 56706277
3-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]phenol
CID 84672362
[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 139034447
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-[4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82476554
3-[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 56718171
4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole
CID 54071497
(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 71779094
2-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-amine
CID 81071078
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
4-[4-(aminomethyl)-5-methyltriazol-1-yl]-N,N-diethylaniline
CID 82195462

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline?
The IUPAC name of 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline (CID 98016995) is 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-n2cnnc2CCN)cc1.
What is the InChIKey of 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline?
The InChIKey is XESZKFPSNXEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-3-18(4-2)12-5-7-13(8-6-12)19-11-16-17-14(19)9-10-15/h5-8,11H,3-4,9-10,15H2,1-2H3.
What are the key properties of 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline?
4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline has a molecular weight of 259.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]-N,N-diethylaniline is sourced from PubChem (CID 98016995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).