5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine

C12H17N5 — CID 112597195

IUPAC5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(C(C)(N)c2ccccc2)n1C
InChIInChI=1S/C12H17N5/c1-12(13,9-7-5-4-6-8-9)10-15-16-11(14-2)17(10)3/h4-8H,13H2,1-3H3,(H,14,16)
InChIKeyZQGJKEFDAVSILJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.08
Rot. Bonds3

About 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine

5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 112597195) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID112597195
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(C(C)(N)c2ccccc2)n1C
InChIInChI=1S/C12H17N5/c1-12(13,9-7-5-4-6-8-9)10-15-16-11(14-2)17(10)3/h4-8H,13H2,1-3H3,(H,14,16)
InChIKeyZQGJKEFDAVSILJ-UHFFFAOYSA-N
XLogP1.08
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine (CID 112597195) is 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine is CNc1nnc(C(C)(N)c2ccccc2)n1C.
What is the InChIKey of 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is ZQGJKEFDAVSILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-12(13,9-7-5-4-6-8-9)10-15-16-11(14-2)17(10)3/h4-8H,13H2,1-3H3,(H,14,16).
What are the key properties of 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 231.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-1-phenylethyl)-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112597195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).