1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine

C12H17N5 — CID 129111184

IUPAC1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)c1ccccc1-n1nc(N)nc1N
InChIInChI=1S/C12H17N5/c1-12(2,3)8-6-4-5-7-9(8)17-11(14)15-10(13)16-17/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKeyWCTONSUTTDJLQA-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.73
Rot. Bonds1

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

1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 129111184) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID129111184
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)c1ccccc1-n1nc(N)nc1N
InChIInChI=1S/C12H17N5/c1-12(2,3)8-6-4-5-7-9(8)17-11(14)15-10(13)16-17/h4-7H,1-3H3,(H4,13,14,15,16)
InChIKeyWCTONSUTTDJLQA-UHFFFAOYSA-N
XLogP1.73
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine (CID 129111184) is 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine is CC(C)(C)c1ccccc1-n1nc(N)nc1N.
What is the InChIKey of 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is WCTONSUTTDJLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-12(2,3)8-6-4-5-7-9(8)17-11(14)15-10(13)16-17/h4-7H,1-3H3,(H4,13,14,15,16).
What are the key properties of 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine?
1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129111184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).