N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide

C14H17F3N4O2S — CID 167981853

IUPACN-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide
SMILESCC(C)n1nncc1S(=O)(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C14H17F3N4O2S/c1-11(2)21-13(8-18-19-21)24(22,23)20(10-14(15,16)17)9-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3
InChIKeyNPVCRGBPFQXHAQ-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.61
Rot. Bonds6

About N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide

N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide (PubChem CID 167981853) has the molecular formula C14H17F3N4O2S and a molecular weight of 362.38 g/mol. Its IUPAC name is N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide
PubChem CID167981853
Molecular FormulaC14H17F3N4O2S
Molecular Weight362.38 g/mol
Exact Mass362.10
IUPAC NameN-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide
SMILESCC(C)n1nncc1S(=O)(=O)N(Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C14H17F3N4O2S/c1-11(2)21-13(8-18-19-21)24(22,23)20(10-14(15,16)17)9-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3
InChIKeyNPVCRGBPFQXHAQ-UHFFFAOYSA-N
XLogP2.61
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide?
The IUPAC name of N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide (CID 167981853) is N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide?
The canonical SMILES for N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide is CC(C)n1nncc1S(=O)(=O)N(Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide?
The InChIKey is NPVCRGBPFQXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2S/c1-11(2)21-13(8-18-19-21)24(22,23)20(10-14(15,16)17)9-12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3.
What are the key properties of N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide?
N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide has a molecular weight of 362.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-propan-2-yl-N-(2,2,2-trifluoroethyl)triazole-4-sulfonamide is sourced from PubChem (CID 167981853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).