3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline

C14H19N5 — CID 107912170

IUPAC3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(CCN3CCCC3)n2)c1
InChIInChI=1S/C14H19N5/c15-13-5-3-4-12(10-13)14-16-11-19(17-14)9-8-18-6-1-2-7-18/h3-5,10-11H,1-2,6-9,15H2
InChIKeyYQLMKWYZABIEGC-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.62
Rot. Bonds4

About 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline

3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 107912170) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID107912170
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(CCN3CCCC3)n2)c1
InChIInChI=1S/C14H19N5/c15-13-5-3-4-12(10-13)14-16-11-19(17-14)9-8-18-6-1-2-7-18/h3-5,10-11H,1-2,6-9,15H2
InChIKeyYQLMKWYZABIEGC-UHFFFAOYSA-N
XLogP1.62
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.62
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-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
CID 107912171
3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
CID 114280236
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
3-(2-pyrrolidin-1-ylethoxymethyl)aniline
CID 57136741
3-N-ethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 107912737

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline (CID 107912170) is 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2ncn(CCN3CCCC3)n2)c1.
What is the InChIKey of 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is YQLMKWYZABIEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c15-13-5-3-4-12(10-13)14-16-11-19(17-14)9-8-18-6-1-2-7-18/h3-5,10-11H,1-2,6-9,15H2.
What are the key properties of 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline?
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 257.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 107912170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).