3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine

C19H18N6 — CID 58328603

IUPAC3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
SMILESCNc1nnc2c(NCc3ccc(-c4ccccc4)cc3)nccn12
InChIInChI=1S/C19H18N6/c1-20-19-24-23-18-17(21-11-12-25(18)19)22-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,20,24)(H,21,22)
InChIKeyZTBRAOBVUPMGQO-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.45
Rot. Bonds5

About 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine

3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine (PubChem CID 58328603) has the molecular formula C19H18N6 and a molecular weight of 330.40 g/mol. Its IUPAC name is 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine.

Molecular Properties

Compound Name3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
PubChem CID58328603
Molecular FormulaC19H18N6
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine
SMILESCNc1nnc2c(NCc3ccc(-c4ccccc4)cc3)nccn12
InChIInChI=1S/C19H18N6/c1-20-19-24-23-18-17(21-11-12-25(18)19)22-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,20,24)(H,21,22)
InChIKeyZTBRAOBVUPMGQO-UHFFFAOYSA-N
XLogP3.45
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The IUPAC name of 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine (CID 58328603) is 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine.
What is the SMILES notation for 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The canonical SMILES for 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine is CNc1nnc2c(NCc3ccc(-c4ccccc4)cc3)nccn12.
What is the InChIKey of 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
The InChIKey is ZTBRAOBVUPMGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6/c1-20-19-24-23-18-17(21-11-12-25(18)19)22-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,20,24)(H,21,22).
What are the key properties of 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine?
3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine has a molecular weight of 330.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-8-N-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazine-3,8-diamine is sourced from PubChem (CID 58328603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).