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

C8H13F2N3 — CID 129175046

IUPAC3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(C(F)F)nnc1C(C)(C)C
InChIInChI=1S/C8H13F2N3/c1-8(2,3)7-12-11-6(5(9)10)13(7)4/h5H,1-4H3
InChIKeyIBOPMQHULYQYLB-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.05
Rot. Bonds1

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

3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole (PubChem CID 129175046) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
PubChem CID129175046
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(C(F)F)nnc1C(C)(C)C
InChIInChI=1S/C8H13F2N3/c1-8(2,3)7-12-11-6(5(9)10)13(7)4/h5H,1-4H3
InChIKeyIBOPMQHULYQYLB-UHFFFAOYSA-N
XLogP2.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole (CID 129175046) is 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole is Cn1c(C(F)F)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
The InChIKey is IBOPMQHULYQYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-8(2,3)7-12-11-6(5(9)10)13(7)4/h5H,1-4H3.
What are the key properties of 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole?
3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole has a molecular weight of 189.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 129175046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).