tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate

C21H23F3N6O4S — CID 131987419

IUPACtert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate
SMILESCCS(=O)(=O)c1cc(NC(=O)OC(C)(C)C)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H23F3N6O4S/c1-6-35(32,33)15-10-13(27-19(31)34-20(2,3)4)11-26-16(15)18-29-28-17(30(18)5)14-9-12(7-8-25-14)21(22,23)24/h7-11H,6H2,1-5H3,(H,27,31)
InChIKeyKSNCRHCEKIHAEK-UHFFFAOYSA-N
MW512.51 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate

tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate (PubChem CID 131987419) has the molecular formula C21H23F3N6O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate
PubChem CID131987419
Molecular FormulaC21H23F3N6O4S
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Nametert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate
SMILESCCS(=O)(=O)c1cc(NC(=O)OC(C)(C)C)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H23F3N6O4S/c1-6-35(32,33)15-10-13(27-19(31)34-20(2,3)4)11-26-16(15)18-29-28-17(30(18)5)14-9-12(7-8-25-14)21(22,23)24/h7-11H,6H2,1-5H3,(H,27,31)
InChIKeyKSNCRHCEKIHAEK-UHFFFAOYSA-N
XLogP4.10
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate (CID 131987419) is tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate is CCS(=O)(=O)c1cc(NC(=O)OC(C)(C)C)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate?
The InChIKey is KSNCRHCEKIHAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4S/c1-6-35(32,33)15-10-13(27-19(31)34-20(2,3)4)11-26-16(15)18-29-28-17(30(18)5)14-9-12(7-8-25-14)21(22,23)24/h7-11H,6H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate?
tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate has a molecular weight of 512.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 131987419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).