1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine

C12H16N4 — CID 61348071

IUPAC1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nc(C)n(-c2ccc(C(C)N)cc2)n1
InChIInChI=1S/C12H16N4/c1-8(13)11-4-6-12(7-5-11)16-10(3)14-9(2)15-16/h4-8H,13H2,1-3H3
InChIKeyNMLDVUVRPGBFLF-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.90
Rot. Bonds2

About 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine

1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 61348071) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID61348071
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nc(C)n(-c2ccc(C(C)N)cc2)n1
InChIInChI=1S/C12H16N4/c1-8(13)11-4-6-12(7-5-11)16-10(3)14-9(2)15-16/h4-8H,13H2,1-3H3
InChIKeyNMLDVUVRPGBFLF-UHFFFAOYSA-N
XLogP1.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine (CID 61348071) is 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine is Cc1nc(C)n(-c2ccc(C(C)N)cc2)n1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is NMLDVUVRPGBFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-8(13)11-4-6-12(7-5-11)16-10(3)14-9(2)15-16/h4-8H,13H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 216.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 61348071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).