5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine

C11H12N8 — CID 134590073

IUPAC5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine
SMILESCc1cc(N)c(-n2ccnn2)c(N)c1-n1ccnn1
InChIInChI=1S/C11H12N8/c1-7-6-8(12)11(19-5-3-15-17-19)9(13)10(7)18-4-2-14-16-18/h2-6H,12-13H2,1H3
InChIKeyPFBNAAVOYNELGZ-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.32
Rot. Bonds2

About 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine

5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine (PubChem CID 134590073) has the molecular formula C11H12N8 and a molecular weight of 256.27 g/mol. Its IUPAC name is 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine
PubChem CID134590073
Molecular FormulaC11H12N8
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine
SMILESCc1cc(N)c(-n2ccnn2)c(N)c1-n1ccnn1
InChIInChI=1S/C11H12N8/c1-7-6-8(12)11(19-5-3-15-17-19)9(13)10(7)18-4-2-14-16-18/h2-6H,12-13H2,1H3
InChIKeyPFBNAAVOYNELGZ-UHFFFAOYSA-N
XLogP0.32
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine?
The IUPAC name of 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine (CID 134590073) is 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine?
The canonical SMILES for 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine is Cc1cc(N)c(-n2ccnn2)c(N)c1-n1ccnn1.
What is the InChIKey of 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine?
The InChIKey is PFBNAAVOYNELGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N8/c1-7-6-8(12)11(19-5-3-15-17-19)9(13)10(7)18-4-2-14-16-18/h2-6H,12-13H2,1H3.
What are the key properties of 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine?
5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine has a molecular weight of 256.27 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-bis(triazol-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 134590073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).