1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole

C10H19N3 — CID 167151099

IUPAC1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cc1ncnn1C(C)(C)C
InChIInChI=1S/C10H19N3/c1-8(2)6-9-11-7-12-13(9)10(3,4)5/h7-8H,6H2,1-5H3
InChIKeyCYNRNKQTQVSMHJ-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.23
Rot. Bonds2

About 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole

1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole (PubChem CID 167151099) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole
PubChem CID167151099
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cc1ncnn1C(C)(C)C
InChIInChI=1S/C10H19N3/c1-8(2)6-9-11-7-12-13(9)10(3,4)5/h7-8H,6H2,1-5H3
InChIKeyCYNRNKQTQVSMHJ-UHFFFAOYSA-N
XLogP2.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole (CID 167151099) is 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole is CC(C)Cc1ncnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is CYNRNKQTQVSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-8(2)6-9-11-7-12-13(9)10(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole?
1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 167151099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).