3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole

C7H11F2N3 — CID 156525624

IUPAC3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(C(F)F)n1C
InChIInChI=1S/C7H11F2N3/c1-4(2)6-10-11-7(5(8)9)12(6)3/h4-5H,1-3H3
InChIKeyYOBIINYORPKHAA-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.88
Rot. Bonds2

About 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole

3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 156525624) has the molecular formula C7H11F2N3 and a molecular weight of 175.18 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID156525624
Molecular FormulaC7H11F2N3
Molecular Weight175.18 g/mol
Exact Mass175.09
IUPAC Name3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(C(F)F)n1C
InChIInChI=1S/C7H11F2N3/c1-4(2)6-10-11-7(5(8)9)12(6)3/h4-5H,1-3H3
InChIKeyYOBIINYORPKHAA-UHFFFAOYSA-N
XLogP1.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole (CID 156525624) is 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(C(F)F)n1C.
What is the InChIKey of 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is YOBIINYORPKHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3/c1-4(2)6-10-11-7(5(8)9)12(6)3/h4-5H,1-3H3.
What are the key properties of 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole?
3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 175.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 156525624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).