1-tert-butyl-3-methyl-1,2,4-triazole

C7H13N3 — CID 59693907

IUPAC1-tert-butyl-3-methyl-1,2,4-triazole
SMILESCc1ncn(C(C)(C)C)n1
InChIInChI=1S/C7H13N3/c1-6-8-5-10(9-6)7(2,3)4/h5H,1-4H3
InChIKeyHLABARNCYNBBDY-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.34
Rot. Bonds

About 1-tert-butyl-3-methyl-1,2,4-triazole

1-tert-butyl-3-methyl-1,2,4-triazole (PubChem CID 59693907) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-1,2,4-triazole
PubChem CID59693907
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-tert-butyl-3-methyl-1,2,4-triazole
SMILESCc1ncn(C(C)(C)C)n1
InChIInChI=1S/C7H13N3/c1-6-8-5-10(9-6)7(2,3)4/h5H,1-4H3
InChIKeyHLABARNCYNBBDY-UHFFFAOYSA-N
XLogP1.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-3-methyl-1,2,4-triazole (CID 59693907) is 1-tert-butyl-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-3-methyl-1,2,4-triazole is Cc1ncn(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-methyl-1,2,4-triazole?
The InChIKey is HLABARNCYNBBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-6-8-5-10(9-6)7(2,3)4/h5H,1-4H3.
What are the key properties of 1-tert-butyl-3-methyl-1,2,4-triazole?
1-tert-butyl-3-methyl-1,2,4-triazole has a molecular weight of 139.20 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-1,2,4-triazole is sourced from PubChem (CID 59693907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).