3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C10H15F3N4OS — CID 55128946

IUPAC3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C10H15F3N4OS/c1-2-6(14)7(10(11,12)13)19-9-16-15-8(18)17(9)5-3-4-5/h5-7H,2-4,14H2,1H3,(H,15,18)
InChIKeyUBMBMUUPUQQIPT-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.67
Rot. Bonds5

About 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 55128946) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID55128946
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C10H15F3N4OS/c1-2-6(14)7(10(11,12)13)19-9-16-15-8(18)17(9)5-3-4-5/h5-7H,2-4,14H2,1H3,(H,15,18)
InChIKeyUBMBMUUPUQQIPT-UHFFFAOYSA-N
XLogP1.67
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55128806
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55128852
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 55128993
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55129281
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55129984
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882322
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882503
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882504
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883400
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883903
3-(3-amino-1,1,1-trifluoropropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62884091
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884248

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 55128946) is 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is UBMBMUUPUQQIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-2-6(14)7(10(11,12)13)19-9-16-15-8(18)17(9)5-3-4-5/h5-7H,2-4,14H2,1H3,(H,15,18).
What are the key properties of 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 296.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).