N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide

C9H13F3N4O2 — CID 64511451

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-16(4-7-13-6-14-15-7)8(17)2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyJFCYIQAWHCVOJY-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.73
Rot. Bonds6

About N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 64511451) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID64511451
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-16(4-7-13-6-14-15-7)8(17)2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14,15)
InChIKeyJFCYIQAWHCVOJY-UHFFFAOYSA-N
XLogP0.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4H-1,2,4-triazol-3-ylmethyl)-4-(4,4,4-trifluorobutanoyl)piperazine
CID 86286750
(4S,5R)-5-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
CID 129256187
(4S,5R)-4-ethoxy-5-fluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-2-one
CID 129261169
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 54885328
3,3,3-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982689
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 64510030
3,3,3-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64510849
3,3,3-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 64511374
2,2,2-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511478
2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
CID 64517155
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 64546464
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 64546610

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 64511451) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide is CN(Cc1ncn[nH]1)C(=O)CCOCC(F)(F)F.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is JFCYIQAWHCVOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-16(4-7-13-6-14-15-7)8(17)2-3-18-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14,15).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 266.22 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 64511451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).