4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione

C18H19F3N6OS — CID 136737061

IUPAC4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-n1c(-c2cnn3c2N[C@@H](C)C[C@@H]3C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C18H19F3N6OS/c1-3-28-13-7-5-4-6-12(13)26-16(24-25-17(26)29)11-9-22-27-14(18(19,20)21)8-10(2)23-15(11)27/h4-7,9-10,14,23H,3,8H2,1-2H3,(H,25,29)/t10-,14+/m0/s1
InChIKeyAIPMQFCRNYOGPC-IINYFYTJSA-N
MW424.45 g/mol
LogP4.50
Rot. Bonds4

About 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione

4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 136737061) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID136737061
Molecular FormulaC18H19F3N6OS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-n1c(-c2cnn3c2N[C@@H](C)C[C@@H]3C(F)(F)F)n[nH]c1=S
InChIInChI=1S/C18H19F3N6OS/c1-3-28-13-7-5-4-6-12(13)26-16(24-25-17(26)29)11-9-22-27-14(18(19,20)21)8-10(2)23-15(11)27/h4-7,9-10,14,23H,3,8H2,1-2H3,(H,25,29)/t10-,14+/m0/s1
InChIKeyAIPMQFCRNYOGPC-IINYFYTJSA-N
XLogP4.50
TPSA72.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 17372455
3-[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136737040
4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione
CID 136737094
3-[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 136737045
3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione
CID 81337774
3-cyclopropyl-4-(2-ethoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50970762
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
(5R,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 744111
1-methyl-3-[[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
CID 136786181
3-(2-ethoxyphenyl)-4-ethyl-1H-imidazole-2-thione
CID 81337921
ethyl (5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827678
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
CID 143232548

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione (CID 136737061) is 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione is CCOc1ccccc1-n1c(-c2cnn3c2N[C@@H](C)C[C@@H]3C(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AIPMQFCRNYOGPC-IINYFYTJSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-3-28-13-7-5-4-6-12(13)26-16(24-25-17(26)29)11-9-22-27-14(18(19,20)21)8-10(2)23-15(11)27/h4-7,9-10,14,23H,3,8H2,1-2H3,(H,25,29)/t10-,14+/m0/s1.
What are the key properties of 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione?
4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 424.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)-3-[(5S,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136737061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).