(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine

C9H18N4 — CID 112593472

IUPAC(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
SMILESCCn1c(CN)nnc1C(C)(C)C
InChIInChI=1S/C9H18N4/c1-5-13-7(6-10)11-12-8(13)9(2,3)4/h5-6,10H2,1-4H3
InChIKeyQRUJOYXHRGARBY-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.05
Rot. Bonds2

About (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine

(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine (PubChem CID 112593472) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
PubChem CID112593472
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
SMILESCCn1c(CN)nnc1C(C)(C)C
InChIInChI=1S/C9H18N4/c1-5-13-7(6-10)11-12-8(13)9(2,3)4/h5-6,10H2,1-4H3
InChIKeyQRUJOYXHRGARBY-UHFFFAOYSA-N
XLogP1.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine (CID 112593472) is (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine is CCn1c(CN)nnc1C(C)(C)C.
What is the InChIKey of (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is QRUJOYXHRGARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-5-13-7(6-10)11-12-8(13)9(2,3)4/h5-6,10H2,1-4H3.
What are the key properties of (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine?
(5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 182.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 112593472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).