3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

C10H17F3N4O — CID 111109888

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCc1nnc(CN(CCCO)CC(F)(F)F)n1C
InChIInChI=1S/C10H17F3N4O/c1-8-14-15-9(16(8)2)6-17(4-3-5-18)7-10(11,12)13/h18H,3-7H2,1-2H3
InChIKeyYELWBRLVMOJHSZ-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.87
Rot. Bonds6

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 111109888) has the molecular formula C10H17F3N4O and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID111109888
Molecular FormulaC10H17F3N4O
Molecular Weight266.27 g/mol
Exact Mass266.14
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCc1nnc(CN(CCCO)CC(F)(F)F)n1C
InChIInChI=1S/C10H17F3N4O/c1-8-14-15-9(16(8)2)6-17(4-3-5-18)7-10(11,12)13/h18H,3-7H2,1-2H3
InChIKeyYELWBRLVMOJHSZ-UHFFFAOYSA-N
XLogP0.87
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-Bis(trifluoromethyl)-1,2,4-triazol-4-yl]propan-1-ol
CID 10706650
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-ol
CID 64578237
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
CID 64578430
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol
CID 64579016
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butan-1-ol
CID 64579254
2,2-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol
CID 64579256
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
CID 64579605
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-ol
CID 64719942
2-amino-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-ol
CID 64828226
3,3-dimethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-ol
CID 66455216
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]propane-1,3-diol
CID 81609190
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103213629

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 111109888) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is Cc1nnc(CN(CCCO)CC(F)(F)F)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is YELWBRLVMOJHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O/c1-8-14-15-9(16(8)2)6-17(4-3-5-18)7-10(11,12)13/h18H,3-7H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 266.27 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 111109888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).