1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C13H18N4 — CID 62692580

IUPAC1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1cnnc1C(C)(N)c1ccccc1
InChIInChI=1S/C13H18N4/c1-10(2)17-9-15-16-12(17)13(3,14)11-7-5-4-6-8-11/h4-10H,14H2,1-3H3
InChIKeyCOOBWPQTVRGPIK-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.08
Rot. Bonds3

About 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 62692580) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID62692580
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1cnnc1C(C)(N)c1ccccc1
InChIInChI=1S/C13H18N4/c1-10(2)17-9-15-16-12(17)13(3,14)11-7-5-4-6-8-11/h4-10H,14H2,1-3H3
InChIKeyCOOBWPQTVRGPIK-UHFFFAOYSA-N
XLogP2.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 62692580) is 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CC(C)n1cnnc1C(C)(N)c1ccccc1.
What is the InChIKey of 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is COOBWPQTVRGPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(2)17-9-15-16-12(17)13(3,14)11-7-5-4-6-8-11/h4-10H,14H2,1-3H3.
What are the key properties of 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 230.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 62692580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).