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

C21H21F3N6O3S — CID 135283277

IUPACN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide
SMILESCCS(=O)(=O)c1cc(N(C)C(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H21F3N6O3S/c1-4-34(32,33)16-10-14(29(2)20(31)12-5-6-12)11-26-17(16)19-28-27-18(30(19)3)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3
InChIKeyXMKJTTCWMBAOLS-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.12
Rot. Bonds6

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

N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide (PubChem CID 135283277) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide
PubChem CID135283277
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC NameN-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide
SMILESCCS(=O)(=O)c1cc(N(C)C(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C21H21F3N6O3S/c1-4-34(32,33)16-10-14(29(2)20(31)12-5-6-12)11-26-17(16)19-28-27-18(30(19)3)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3
InChIKeyXMKJTTCWMBAOLS-UHFFFAOYSA-N
XLogP3.12
TPSA110.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide (CID 135283277) is N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide is CCS(=O)(=O)c1cc(N(C)C(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide?
The InChIKey is XMKJTTCWMBAOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-4-34(32,33)16-10-14(29(2)20(31)12-5-6-12)11-26-17(16)19-28-27-18(30(19)3)15-9-13(7-8-25-15)21(22,23)24/h7-12H,4-6H2,1-3H3.
What are the key properties of N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide?
N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 135283277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).