4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine

C16H20N6 — CID 134713109

IUPAC4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine
SMILESCc1nnc(NC(C)c2nncn2C(C)C)c2ccccc12
InChIInChI=1S/C16H20N6/c1-10(2)22-9-17-21-16(22)12(4)18-15-14-8-6-5-7-13(14)11(3)19-20-15/h5-10,12H,1-4H3,(H,18,20)
InChIKeyHEZLAUSEZYADGI-UHFFFAOYSA-N
MW296.38 g/mol
LogP3.28
Rot. Bonds4

About 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine

4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine (PubChem CID 134713109) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine
PubChem CID134713109
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine
SMILESCc1nnc(NC(C)c2nncn2C(C)C)c2ccccc12
InChIInChI=1S/C16H20N6/c1-10(2)22-9-17-21-16(22)12(4)18-15-14-8-6-5-7-13(14)11(3)19-20-15/h5-10,12H,1-4H3,(H,18,20)
InChIKeyHEZLAUSEZYADGI-UHFFFAOYSA-N
XLogP3.28
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine?
The IUPAC name of 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine (CID 134713109) is 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine.
What is the SMILES notation for 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine?
The canonical SMILES for 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine is Cc1nnc(NC(C)c2nncn2C(C)C)c2ccccc12.
What is the InChIKey of 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine?
The InChIKey is HEZLAUSEZYADGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6/c1-10(2)22-9-17-21-16(22)12(4)18-15-14-8-6-5-7-13(14)11(3)19-20-15/h5-10,12H,1-4H3,(H,18,20).
What are the key properties of 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine?
4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine has a molecular weight of 296.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]phthalazin-1-amine is sourced from PubChem (CID 134713109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).