5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene

C28H36F3N5OS — CID 145071920

IUPAC5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene
SMILESCCCCSc1nnc(-c2ccc(C(N)=O)nc2)n1C.CCC[C@@]1(CC)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3.C13H17N5OS/c1-3-9-14(4-2)10-13(14)11-5-7-12(8-6-11)15(16,17)18;1-3-4-7-20-13-17-16-12(18(13)2)9-5-6-10(11(14)19)15-8-9/h5-8,13H,3-4,9-10H2,1-2H3;5-6,8H,3-4,7H2,1-2H3,(H2,14,19)/t13-,14+;/m1./s1
InChIKeyQRTBNVDROMFKJG-DFQHDRSWSA-N
MW547.69 g/mol
LogP7.26
Rot. Bonds10

About 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene

5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene (PubChem CID 145071920) has the molecular formula C28H36F3N5OS and a molecular weight of 547.69 g/mol. Its IUPAC name is 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene
PubChem CID145071920
Molecular FormulaC28H36F3N5OS
Molecular Weight547.69 g/mol
Exact Mass547.26
IUPAC Name5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene
SMILESCCCCSc1nnc(-c2ccc(C(N)=O)nc2)n1C.CCC[C@@]1(CC)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3.C13H17N5OS/c1-3-9-14(4-2)10-13(14)11-5-7-12(8-6-11)15(16,17)18;1-3-4-7-20-13-17-16-12(18(13)2)9-5-6-10(11(14)19)15-8-9/h5-8,13H,3-4,9-10H2,1-2H3;5-6,8H,3-4,7H2,1-2H3,(H2,14,19)/t13-,14+;/m1./s1
InChIKeyQRTBNVDROMFKJG-DFQHDRSWSA-N
XLogP7.26
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[5-[3-[(3aR,6aR)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide;5-[5-[3-[(3aS,6aS)-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
CID 159685958
2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 121304414
5-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-3-carboxamide
CID 121304627
6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide
CID 121304440
(1S,5R)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 44626841
5-[5-[3-[(6aS)-1-(2,6-difluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-2-carboxamide
CID 126566294
5-[3-[[5-[6-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 145071955
(2R,3S)-5-[3-[(4-methyl-5-pyridazin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane;hydrochloride
CID 121304595
1-[2-hydroxy-5-[(1S,5S)-3-[3-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]ethanone
CID 69369456
(2S)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine;(2R)-4-[3-[[4-methyl-5-[4-(1,3-oxazol-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]morpholine
CID 161378903
4-[4-methyl-5-[3-[(2R)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
CID 145071991
2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride
CID 121304588

Frequently Asked Questions

What is the IUPAC name of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene (CID 145071920) is 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene is CCCCSc1nnc(-c2ccc(C(N)=O)nc2)n1C.CCC[C@@]1(CC)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene?
The InChIKey is QRTBNVDROMFKJG-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H19F3.C13H17N5OS/c1-3-9-14(4-2)10-13(14)11-5-7-12(8-6-11)15(16,17)18;1-3-4-7-20-13-17-16-12(18(13)2)9-5-6-10(11(14)19)15-8-9/h5-8,13H,3-4,9-10H2,1-2H3;5-6,8H,3-4,7H2,1-2H3,(H2,14,19)/t13-,14+;/m1./s1.
What are the key properties of 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene?
5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene has a molecular weight of 547.69 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyridine-2-carboxamide;1-[(1S,2S)-2-ethyl-2-propylcyclopropyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 145071920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).