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

C10H19N3 — CID 167038822

IUPAC5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole
SMILESCc1nc(C(C)(C)C)n(C(C)C)n1
InChIInChI=1S/C10H19N3/c1-7(2)13-9(10(4,5)6)11-8(3)12-13/h7H,1-6H3
InChIKeyNSEAZEDEAGQDHC-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.46
Rot. Bonds1

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

5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole (PubChem CID 167038822) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole
PubChem CID167038822
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole
SMILESCc1nc(C(C)(C)C)n(C(C)C)n1
InChIInChI=1S/C10H19N3/c1-7(2)13-9(10(4,5)6)11-8(3)12-13/h7H,1-6H3
InChIKeyNSEAZEDEAGQDHC-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole (CID 167038822) is 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole is Cc1nc(C(C)(C)C)n(C(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole?
The InChIKey is NSEAZEDEAGQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-7(2)13-9(10(4,5)6)11-8(3)12-13/h7H,1-6H3.
What are the key properties of 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole?
5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 167038822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).