1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

C12H21F2N5 — CID 120904760

IUPAC1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCN(Cc1ncnn1CC(F)F)CC1(C)CCNC1
InChIInChI=1S/C12H21F2N5/c1-12(3-4-15-7-12)8-18(2)6-11-16-9-17-19(11)5-10(13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyLWWNWTHUOFRWRF-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.97
Rot. Bonds6

About 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine

1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (PubChem CID 120904760) has the molecular formula C12H21F2N5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
PubChem CID120904760
Molecular FormulaC12H21F2N5
Molecular Weight273.33 g/mol
Exact Mass273.18
IUPAC Name1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
SMILESCN(Cc1ncnn1CC(F)F)CC1(C)CCNC1
InChIInChI=1S/C12H21F2N5/c1-12(3-4-15-7-12)8-18(2)6-11-16-9-17-19(11)5-10(13)14/h9-10,15H,3-8H2,1-2H3
InChIKeyLWWNWTHUOFRWRF-UHFFFAOYSA-N
XLogP0.97
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The IUPAC name of 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine (CID 120904760) is 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is CN(Cc1ncnn1CC(F)F)CC1(C)CCNC1.
What is the InChIKey of 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
The InChIKey is LWWNWTHUOFRWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5/c1-12(3-4-15-7-12)8-18(2)6-11-16-9-17-19(11)5-10(13)14/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine?
1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine has a molecular weight of 273.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine is sourced from PubChem (CID 120904760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).