1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine

C9H11N5 — CID 21455595

IUPAC1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(-n2nc(N)nc2N)cc1
InChIInChI=1S/C9H11N5/c1-6-2-4-7(5-3-6)14-9(11)12-8(10)13-14/h2-5H,1H3,(H4,10,11,12,13)
InChIKeyPXDKMFJFKKOYCE-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.74
Rot. Bonds1

About 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine

1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 21455595) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID21455595
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(-n2nc(N)nc2N)cc1
InChIInChI=1S/C9H11N5/c1-6-2-4-7(5-3-6)14-9(11)12-8(10)13-14/h2-5H,1H3,(H4,10,11,12,13)
InChIKeyPXDKMFJFKKOYCE-UHFFFAOYSA-N
XLogP0.74
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine (CID 21455595) is 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine is Cc1ccc(-n2nc(N)nc2N)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is PXDKMFJFKKOYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c1-6-2-4-7(5-3-6)14-9(11)12-8(10)13-14/h2-5H,1H3,(H4,10,11,12,13).
What are the key properties of 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine?
1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 189.22 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 21455595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).