2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine

C10H18F3N5OS — CID 177218849

IUPAC2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine
SMILES[H]N=S(=O)(CCCC(F)(F)F)CCC(CN)c1ncn[nH]1
InChIInChI=1S/C10H18F3N5OS/c11-10(12,13)3-1-4-20(15,19)5-2-8(6-14)9-16-7-17-18-9/h7-8,15H,1-6,14H2,(H,16,17,18)
InChIKeyLWQUHQYLCFFNAD-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.63
Rot. Bonds8

About 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine

2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine (PubChem CID 177218849) has the molecular formula C10H18F3N5OS and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine
PubChem CID177218849
Molecular FormulaC10H18F3N5OS
Molecular Weight313.35 g/mol
Exact Mass313.12
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine
SMILES[H]N=S(=O)(CCCC(F)(F)F)CCC(CN)c1ncn[nH]1
InChIInChI=1S/C10H18F3N5OS/c11-10(12,13)3-1-4-20(15,19)5-2-8(6-14)9-16-7-17-18-9/h7-8,15H,1-6,14H2,(H,16,17,18)
InChIKeyLWQUHQYLCFFNAD-UHFFFAOYSA-N
XLogP1.63
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine (CID 177218849) is 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine is [H]N=S(=O)(CCCC(F)(F)F)CCC(CN)c1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine?
The InChIKey is LWQUHQYLCFFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N5OS/c11-10(12,13)3-1-4-20(15,19)5-2-8(6-14)9-16-7-17-18-9/h7-8,15H,1-6,14H2,(H,16,17,18).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine?
2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine has a molecular weight of 313.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butan-1-amine is sourced from PubChem (CID 177218849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).