1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole

C6H9F2N3 — CID 84651171

IUPAC1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(CCC(F)F)n1
InChIInChI=1S/C6H9F2N3/c1-5-9-4-11(10-5)3-2-6(7)8/h4,6H,2-3H2,1H3
InChIKeyRCZJPGWHEGBMQK-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.24
Rot. Bonds3

About 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole

1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole (PubChem CID 84651171) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole
PubChem CID84651171
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(CCC(F)F)n1
InChIInChI=1S/C6H9F2N3/c1-5-9-4-11(10-5)3-2-6(7)8/h4,6H,2-3H2,1H3
InChIKeyRCZJPGWHEGBMQK-UHFFFAOYSA-N
XLogP1.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole (CID 84651171) is 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole is Cc1ncn(CCC(F)F)n1.
What is the InChIKey of 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole?
The InChIKey is RCZJPGWHEGBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-5-9-4-11(10-5)3-2-6(7)8/h4,6H,2-3H2,1H3.
What are the key properties of 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole?
1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropropyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 84651171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).