1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid

C8H7F3N4O2 — CID 90032369

IUPAC1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid
SMILESC#CCC(NC(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H7F3N4O2/c1-2-3-4(12-7(16)17)5-13-6(15-14-5)8(9,10)11/h1,4,12H,3H2,(H,16,17)(H,13,14,15)
InChIKeySSYXFQZVUTVNJA-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.16
Rot. Bonds3

About 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid

1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid (PubChem CID 90032369) has the molecular formula C8H7F3N4O2 and a molecular weight of 248.16 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid
PubChem CID90032369
Molecular FormulaC8H7F3N4O2
Molecular Weight248.16 g/mol
Exact Mass248.05
IUPAC Name1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid
SMILESC#CCC(NC(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C8H7F3N4O2/c1-2-3-4(12-7(16)17)5-13-6(15-14-5)8(9,10)11/h1,4,12H,3H2,(H,16,17)(H,13,14,15)
InChIKeySSYXFQZVUTVNJA-UHFFFAOYSA-N
XLogP1.16
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid
CID 66765627
tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate
CID 90032098
(S)-tert-butyl 1-(3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamate
CID 90032099
[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid
CID 141397792
tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate
CID 147584173
1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 84599556
1-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 97613654
1-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 97613655
(3-butyl-1H-1,2,4-triazol-5-yl)methylcarbamic acid
CID 21899027
1-(3-amino-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
CID 90032419
1-(1H-1,2,4-triazol-5-yl)but-3-ynylcarbamic acid
CID 90032449

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid (CID 90032369) is 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid is C#CCC(NC(=O)O)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid?
The InChIKey is SSYXFQZVUTVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2/c1-2-3-4(12-7(16)17)5-13-6(15-14-5)8(9,10)11/h1,4,12H,3H2,(H,16,17)(H,13,14,15).
What are the key properties of 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid?
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid has a molecular weight of 248.16 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid is sourced from PubChem (CID 90032369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).