3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole

C10H19N3 — CID 59421499

IUPAC3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(C(C)(C)C)n1C
InChIInChI=1S/C10H19N3/c1-7(2)8-11-12-9(13(8)6)10(3,4)5/h7H,1-6H3
InChIKeySWHJFENQHIXTRH-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.24
Rot. Bonds1

About 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole

3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 59421499) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID59421499
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(C(C)(C)C)n1C
InChIInChI=1S/C10H19N3/c1-7(2)8-11-12-9(13(8)6)10(3,4)5/h7H,1-6H3
InChIKeySWHJFENQHIXTRH-UHFFFAOYSA-N
XLogP2.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole (CID 59421499) is 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(C(C)(C)C)n1C.
What is the InChIKey of 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is SWHJFENQHIXTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-7(2)8-11-12-9(13(8)6)10(3,4)5/h7H,1-6H3.
What are the key properties of 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole?
3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 59421499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).