N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide

C11H15F3N4OS — CID 99812071

IUPACN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NCCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H15F3N4OS/c12-11(13,14)5-3-9(19)15-6-4-8-16-17-10(20)18(8)7-1-2-7/h7H,1-6H2,(H,15,19)(H,17,20)
InChIKeyBEJKVZYQBSRDRJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.28
Rot. Bonds6

About N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide

N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide (PubChem CID 99812071) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
PubChem CID99812071
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NCCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H15F3N4OS/c12-11(13,14)5-3-9(19)15-6-4-8-16-17-10(20)18(8)7-1-2-7/h7H,1-6H2,(H,15,19)(H,17,20)
InChIKeyBEJKVZYQBSRDRJ-UHFFFAOYSA-N
XLogP2.28
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 115390486
(2R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
CID 95179177
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
CID 83886046
1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 98956668
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 95179165
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 56803793
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 95179171
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95179182
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 102556768
tert-butyl (3aS,6aS)-3a-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658599
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99123287

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide (CID 99812071) is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NCCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide?
The InChIKey is BEJKVZYQBSRDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c12-11(13,14)5-3-9(19)15-6-4-8-16-17-10(20)18(8)7-1-2-7/h7H,1-6H2,(H,15,19)(H,17,20).
What are the key properties of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide?
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide has a molecular weight of 308.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 99812071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).