N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine

C8H13F3N4S — CID 63515321

IUPACN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nnc(SCCNCC(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-6-13-14-7(15(6)2)16-4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyYPKWDHNAGKIRHL-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.37
Rot. Bonds5

About N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine

N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine (PubChem CID 63515321) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
PubChem CID63515321
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC NameN-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nnc(SCCNCC(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-6-13-14-7(15(6)2)16-4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyYPKWDHNAGKIRHL-UHFFFAOYSA-N
XLogP1.37
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

(5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
CID 75480383
(5-(Ethylthio)-4-methyl-4h-1,2,4-triazol-3-yl)methanamine
CID 63315756
3-Ethylsulfanyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868358
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
6-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8294099
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 8305768
N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8305778
N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]acetamide
CID 8391653
2-N,2-N-dimethyl-6-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17406835
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 17419695
3-(2-Aminoethylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 28916012
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 40707244

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine (CID 63515321) is N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine is Cc1nnc(SCCNCC(F)(F)F)n1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is YPKWDHNAGKIRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-6-13-14-7(15(6)2)16-4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 254.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 63515321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).