1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane

C8H15F2N3 — CID 157031586

IUPAC1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane
SMILESCC.Cc1ncnn1C(C)C(F)F
InChIInChI=1S/C6H9F2N3.C2H6/c1-4(6(7)8)11-5(2)9-3-10-11;1-2/h3-4,6H,1-2H3;1-2H3
InChIKeyDRWLQWDFWFIVJM-UHFFFAOYSA-N
MW191.22 g/mol
LogP2.44
Rot. Bonds2

About 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane

1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane (PubChem CID 157031586) has the molecular formula C8H15F2N3 and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane.

Molecular Properties

Compound Name1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane
PubChem CID157031586
Molecular FormulaC8H15F2N3
Molecular Weight191.22 g/mol
Exact Mass191.12
IUPAC Name1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane
SMILESCC.Cc1ncnn1C(C)C(F)F
InChIInChI=1S/C6H9F2N3.C2H6/c1-4(6(7)8)11-5(2)9-3-10-11;1-2/h3-4,6H,1-2H3;1-2H3
InChIKeyDRWLQWDFWFIVJM-UHFFFAOYSA-N
XLogP2.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-difluoropropan-2-yl)-5-propan-2-yl-1,2,4-triazole
CID 157030837
1-hydroxy-5-methyl-1,2,4-triazole
CID 19822781
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
4-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridine
CID 67734802
(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid
CID 126978964
1,1,1-trifluoro-N-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 104999794
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole
CID 83142306
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
5-(4-bromophenyl)-1-propan-2-yl-1,2,4-triazole
CID 166934681
1-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole
CID 115011837
5-iodo-2-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 66340473
5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 66049123

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane?
The IUPAC name of 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane (CID 157031586) is 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane.
What is the SMILES notation for 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane?
The canonical SMILES for 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane is CC.Cc1ncnn1C(C)C(F)F.
What is the InChIKey of 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane?
The InChIKey is DRWLQWDFWFIVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3.C2H6/c1-4(6(7)8)11-5(2)9-3-10-11;1-2/h3-4,6H,1-2H3;1-2H3.
What are the key properties of 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane?
1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane has a molecular weight of 191.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoropropan-2-yl)-5-methyl-1,2,4-triazole;ethane is sourced from PubChem (CID 157031586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).