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

C8H11F3N4O — CID 64518376

IUPAC3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESO=C(CC(F)(F)F)NCCCc1ncn[nH]1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)4-7(16)12-3-1-2-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyDBXZQVLTLHKIIN-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.81
Rot. Bonds5

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

3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (PubChem CID 64518376) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
PubChem CID64518376
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESO=C(CC(F)(F)F)NCCCc1ncn[nH]1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)4-7(16)12-3-1-2-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15)
InChIKeyDBXZQVLTLHKIIN-UHFFFAOYSA-N
XLogP0.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-2-(4H-1,2,4-triazol-3-yl)acetamide
CID 3236314
1-(4H-1,2,4-triazol-3-ylmethyl)-4-(4,4,4-trifluorobutanoyl)piperazine
CID 86286750
4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 99959987
4,4,4-trifluoro-N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 118778679
N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide
CID 175726607
N-methyl-2-(4H-1,2,4-triazol-3-yl)acetamide
CID 1263155
1-(1H-1,2,4-triazol-5-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47849840
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
2,2,2-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 61000107
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710054
2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63998853

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (CID 64518376) is 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is O=C(CC(F)(F)F)NCCCc1ncn[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The InChIKey is DBXZQVLTLHKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)4-7(16)12-3-1-2-6-13-5-14-15-6/h5H,1-4H2,(H,12,16)(H,13,14,15).
What are the key properties of 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide has a molecular weight of 236.20 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is sourced from PubChem (CID 64518376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).