3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine

C12H13N7O — CID 156642084

IUPAC3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine
SMILESc1cc(C2=NNCN=N2)ccc1COCc1cn[nH]n1
InChIInChI=1S/C12H13N7O/c1-3-10(12-17-14-8-15-18-12)4-2-9(1)6-20-7-11-5-13-19-16-11/h1-5,14H,6-8H2,(H,13,16,19)
InChIKeyJUQYJYJNGOVERM-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.20
Rot. Bonds5

About 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine

3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine (PubChem CID 156642084) has the molecular formula C12H13N7O and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine
PubChem CID156642084
Molecular FormulaC12H13N7O
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine
SMILESc1cc(C2=NNCN=N2)ccc1COCc1cn[nH]n1
InChIInChI=1S/C12H13N7O/c1-3-10(12-17-14-8-15-18-12)4-2-9(1)6-20-7-11-5-13-19-16-11/h1-5,14H,6-8H2,(H,13,16,19)
InChIKeyJUQYJYJNGOVERM-UHFFFAOYSA-N
XLogP1.20
TPSA99.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine (CID 156642084) is 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine is c1cc(C2=NNCN=N2)ccc1COCc1cn[nH]n1.
What is the InChIKey of 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine?
The InChIKey is JUQYJYJNGOVERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O/c1-3-10(12-17-14-8-15-18-12)4-2-9(1)6-20-7-11-5-13-19-16-11/h1-5,14H,6-8H2,(H,13,16,19).
What are the key properties of 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine?
3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine has a molecular weight of 271.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2H-triazol-4-ylmethoxymethyl)phenyl]-1,6-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 156642084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).