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

C20H19F3N6OS — CID 140914182

IUPACN-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESCCSc1cc(NC(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C20H19F3N6OS/c1-3-31-15-9-13(26-19(30)11-4-5-11)10-25-16(15)18-28-27-17(29(18)2)14-8-12(6-7-24-14)20(21,22)23/h6-11H,3-5H2,1-2H3,(H,26,30)
InChIKeyUHQKKEWMXSYBBP-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.42
Rot. Bonds6

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

N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 140914182) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide
PubChem CID140914182
Molecular FormulaC20H19F3N6OS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC NameN-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide
SMILESCCSc1cc(NC(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C20H19F3N6OS/c1-3-31-15-9-13(26-19(30)11-4-5-11)10-25-16(15)18-28-27-17(29(18)2)14-8-12(6-7-24-14)20(21,22)23/h6-11H,3-5H2,1-2H3,(H,26,30)
InChIKeyUHQKKEWMXSYBBP-UHFFFAOYSA-N
XLogP4.42
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 140914182) is N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide is CCSc1cc(NC(=O)C2CC2)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide?
The InChIKey is UHQKKEWMXSYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6OS/c1-3-31-15-9-13(26-19(30)11-4-5-11)10-25-16(15)18-28-27-17(29(18)2)14-8-12(6-7-24-14)20(21,22)23/h6-11H,3-5H2,1-2H3,(H,26,30).
What are the key properties of N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide?
N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 448.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfanyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 140914182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).