3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole

C8H11F2N3 — CID 178118795

IUPAC3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole
SMILESFC(F)n1cnnc1CC1CCC1
InChIInChI=1S/C8H11F2N3/c9-8(10)13-5-11-12-7(13)4-6-2-1-3-6/h5-6,8H,1-4H2
InChIKeyIOUBLXMTJCDSAT-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.02
Rot. Bonds3

About 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole

3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole (PubChem CID 178118795) has the molecular formula C8H11F2N3 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole
PubChem CID178118795
Molecular FormulaC8H11F2N3
Molecular Weight187.19 g/mol
Exact Mass187.09
IUPAC Name3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole
SMILESFC(F)n1cnnc1CC1CCC1
InChIInChI=1S/C8H11F2N3/c9-8(10)13-5-11-12-7(13)4-6-2-1-3-6/h5-6,8H,1-4H2
InChIKeyIOUBLXMTJCDSAT-UHFFFAOYSA-N
XLogP2.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole (CID 178118795) is 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole is FC(F)n1cnnc1CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole?
The InChIKey is IOUBLXMTJCDSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3/c9-8(10)13-5-11-12-7(13)4-6-2-1-3-6/h5-6,8H,1-4H2.
What are the key properties of 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole?
3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole has a molecular weight of 187.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-4-(difluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 178118795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).