N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline

C13H18N4O — CID 86787554

IUPACN-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline
SMILESCCOCC(C)Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C13H18N4O/c1-3-18-10-11(2)15-12-4-6-13(7-5-12)17-9-8-14-16-17/h4-9,11,15H,3,10H2,1-2H3
InChIKeySIJAYNFWHRUPGC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.10
Rot. Bonds6

About N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline

N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline (PubChem CID 86787554) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline
PubChem CID86787554
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline
SMILESCCOCC(C)Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C13H18N4O/c1-3-18-10-11(2)15-12-4-6-13(7-5-12)17-9-8-14-16-17/h4-9,11,15H,3,10H2,1-2H3
InChIKeySIJAYNFWHRUPGC-UHFFFAOYSA-N
XLogP2.10
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline?
The IUPAC name of N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline (CID 86787554) is N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline is CCOCC(C)Nc1ccc(-n2ccnn2)cc1.
What is the InChIKey of N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline?
The InChIKey is SIJAYNFWHRUPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-18-10-11(2)15-12-4-6-13(7-5-12)17-9-8-14-16-17/h4-9,11,15H,3,10H2,1-2H3.
What are the key properties of N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline?
N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline has a molecular weight of 246.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline is sourced from PubChem (CID 86787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).