3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide

C20H21F3N6OS — CID 55834515

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCNc2ncccc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6OS/c1-13-4-2-5-14(12-13)18-27-28-19(31)29(18)11-7-16(30)24-9-10-26-17-15(20(21,22)23)6-3-8-25-17/h2-6,8,12H,7,9-11H2,1H3,(H,24,30)(H,25,26)(H,28,31)
InChIKeyRLFFDGWGYORIJV-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.95
Rot. Bonds8

About 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide (PubChem CID 55834515) has the molecular formula C20H21F3N6OS and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
PubChem CID55834515
Molecular FormulaC20H21F3N6OS
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCNc2ncccc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6OS/c1-13-4-2-5-14(12-13)18-27-28-19(31)29(18)11-7-16(30)24-9-10-26-17-15(20(21,22)23)6-3-8-25-17/h2-6,8,12H,7,9-11H2,1H3,(H,24,30)(H,25,26)(H,28,31)
InChIKeyRLFFDGWGYORIJV-UHFFFAOYSA-N
XLogP3.95
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 27770364
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 24538457
N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 36922439
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 35008677
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24554261
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 55854754
N-[(3-methyloxetan-3-yl)methyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99122946
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 24545034
N-(6-methylheptan-2-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 51204931

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide (CID 55834515) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NCCNc2ncccc2C(F)(F)F)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
The InChIKey is RLFFDGWGYORIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6OS/c1-13-4-2-5-14(12-13)18-27-28-19(31)29(18)11-7-16(30)24-9-10-26-17-15(20(21,22)23)6-3-8-25-17/h2-6,8,12H,7,9-11H2,1H3,(H,24,30)(H,25,26)(H,28,31).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide has a molecular weight of 450.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]propanamide is sourced from PubChem (CID 55834515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).