N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

C13H12N8 — CID 21250142

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCn1cnc(CNc2nn3cnnc3c3ccccc23)n1
InChIInChI=1S/C13H12N8/c1-20-7-15-11(18-20)6-14-12-9-4-2-3-5-10(9)13-17-16-8-21(13)19-12/h2-5,7-8H,6H2,1H3,(H,14,19)
InChIKeyDELRFLZQWANWCE-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.02
Rot. Bonds3

About N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (PubChem CID 21250142) has the molecular formula C13H12N8 and a molecular weight of 280.30 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
PubChem CID21250142
Molecular FormulaC13H12N8
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
SMILESCn1cnc(CNc2nn3cnnc3c3ccccc23)n1
InChIInChI=1S/C13H12N8/c1-20-7-15-11(18-20)6-14-12-9-4-2-3-5-10(9)13-17-16-8-21(13)19-12/h2-5,7-8H,6H2,1H3,(H,14,19)
InChIKeyDELRFLZQWANWCE-UHFFFAOYSA-N
XLogP1.02
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine (CID 21250142) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is Cn1cnc(CNc2nn3cnnc3c3ccccc23)n1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
The InChIKey is DELRFLZQWANWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8/c1-20-7-15-11(18-20)6-14-12-9-4-2-3-5-10(9)13-17-16-8-21(13)19-12/h2-5,7-8H,6H2,1H3,(H,14,19).
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine has a molecular weight of 280.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is sourced from PubChem (CID 21250142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).