N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide

C9H13F3N4O2 — CID 64546610

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCCc1ncn[nH]1
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)5-18-4-2-8(17)13-3-1-7-14-6-15-16-7/h6H,1-5H2,(H,13,17)(H,14,15,16)
InChIKeyGWIASMAUHBQVMD-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.43
Rot. Bonds7

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 64546610) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID64546610
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCCc1ncn[nH]1
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)5-18-4-2-8(17)13-3-1-7-14-6-15-16-7/h6H,1-5H2,(H,13,17)(H,14,15,16)
InChIKeyGWIASMAUHBQVMD-UHFFFAOYSA-N
XLogP0.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 124209575
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
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 64511451
3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64518376
2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64523157
2,2,2-trifluoroethyl N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 64523158
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 64546464
2,2,2-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64546522
2,2,2-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64546651
3,3,3-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64547760

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 64546610) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCCc1ncn[nH]1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is GWIASMAUHBQVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c10-9(11,12)5-18-4-2-8(17)13-3-1-7-14-6-15-16-7/h6H,1-5H2,(H,13,17)(H,14,15,16).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 266.22 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 64546610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).