3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole

C11H17N5 — CID 59539739

IUPAC3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole
SMILESCn1ccnc1-c1nnc(C(C)(C)C)n1C
InChIInChI=1S/C11H17N5/c1-11(2,3)10-14-13-9(16(10)5)8-12-6-7-15(8)4/h6-7H,1-5H3
InChIKeyBWDDJWQLDKFTJX-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.51
Rot. Bonds1

About 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole

3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole (PubChem CID 59539739) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole
PubChem CID59539739
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole
SMILESCn1ccnc1-c1nnc(C(C)(C)C)n1C
InChIInChI=1S/C11H17N5/c1-11(2,3)10-14-13-9(16(10)5)8-12-6-7-15(8)4/h6-7H,1-5H3
InChIKeyBWDDJWQLDKFTJX-UHFFFAOYSA-N
XLogP1.51
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole (CID 59539739) is 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole is Cn1ccnc1-c1nnc(C(C)(C)C)n1C.
What is the InChIKey of 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole?
The InChIKey is BWDDJWQLDKFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c1-11(2,3)10-14-13-9(16(10)5)8-12-6-7-15(8)4/h6-7H,1-5H3.
What are the key properties of 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole?
3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole has a molecular weight of 219.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole is sourced from PubChem (CID 59539739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).