5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine

C12H16N4 — CID 2282389

IUPAC5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
SMILESCCCCc1ccc(-c2nc(N)n[nH]2)cc1
InChIInChI=1S/C12H16N4/c1-2-3-4-9-5-7-10(8-6-9)11-14-12(13)16-15-11/h5-8H,2-4H2,1H3,(H3,13,14,15,16)
InChIKeyWHDMACDJFWZHIA-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.40
Rot. Bonds4

About 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine

5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 2282389) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID2282389
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
SMILESCCCCc1ccc(-c2nc(N)n[nH]2)cc1
InChIInChI=1S/C12H16N4/c1-2-3-4-9-5-7-10(8-6-9)11-14-12(13)16-15-11/h5-8H,2-4H2,1H3,(H3,13,14,15,16)
InChIKeyWHDMACDJFWZHIA-UHFFFAOYSA-N
XLogP2.40
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine (CID 2282389) is 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine is CCCCc1ccc(-c2nc(N)n[nH]2)cc1.
What is the InChIKey of 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is WHDMACDJFWZHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-3-4-9-5-7-10(8-6-9)11-14-12(13)16-15-11/h5-8H,2-4H2,1H3,(H3,13,14,15,16).
What are the key properties of 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine?
5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 216.29 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 2282389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).