N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

C10H9F3N4O2S — CID 60978228

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ncn[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)20(18,19)8-3-1-7(2-4-8)14-5-9-15-6-16-17-9/h1-4,6,14H,5H2,(H,15,16,17)
InChIKeyANRXSTVYCJKYJU-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.71
Rot. Bonds4

About N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 60978228) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID60978228
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ncn[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C10H9F3N4O2S/c11-10(12,13)20(18,19)8-3-1-7(2-4-8)14-5-9-15-6-16-17-9/h1-4,6,14H,5H2,(H,15,16,17)
InChIKeyANRXSTVYCJKYJU-UHFFFAOYSA-N
XLogP1.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (CID 60978228) is N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2ncn[nH]2)cc1)C(F)(F)F.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is ANRXSTVYCJKYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c11-10(12,13)20(18,19)8-3-1-7(2-4-8)14-5-9-15-6-16-17-9/h1-4,6,14H,5H2,(H,15,16,17).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 306.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 60978228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).