2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine

C8H13F3N4S — CID 103371686

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nnc(SCC(CN)C(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-5-13-14-7(15(5)2)16-4-6(3-12)8(9,10)11/h6H,3-4,12H2,1-2H3
InChIKeyBLXCVVJVIJRLLQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.35
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 103371686) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID103371686
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1nnc(SCC(CN)C(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-5-13-14-7(15(5)2)16-4-6(3-12)8(9,10)11/h6H,3-4,12H2,1-2H3
InChIKeyBLXCVVJVIJRLLQ-UHFFFAOYSA-N
XLogP1.35
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(5-(Ethylthio)-4-methyl-4h-1,2,4-triazol-3-yl)methanamine
CID 63315756
4-Methyl-3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868353
3-(3-Aminopropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 28915825
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
CID 43753007
3-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
CID 43753410
4-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 45793119
4-Methyl-3-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 45838403
3-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine
CID 61647957
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropentan-3-amine
CID 61648011
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62578132
[4-Ethyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63312999
[4-Propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine (CID 103371686) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine is Cc1nnc(SCC(CN)C(F)(F)F)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is BLXCVVJVIJRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5-13-14-7(15(5)2)16-4-6(3-12)8(9,10)11/h6H,3-4,12H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 254.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103371686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).