3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide

C19H17F3N4O2S — CID 38207408

IUPAC3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N4O2S/c1-12-5-7-13(8-6-12)17-24-25-18(29)26(17)10-9-16(27)23-14-3-2-4-15(11-14)28-19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,27)(H,25,29)
InChIKeyCWUWTZCMGBBXRL-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.84
Rot. Bonds6

About 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide (PubChem CID 38207408) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide
PubChem CID38207408
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N4O2S/c1-12-5-7-13(8-6-12)17-24-25-18(29)26(17)10-9-16(27)23-14-3-2-4-15(11-14)28-19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,27)(H,25,29)
InChIKeyCWUWTZCMGBBXRL-UHFFFAOYSA-N
XLogP4.84
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 42279692
N-(4-ethoxy-3-fluorophenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55955596
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(1,3-thiazol-2-yl)phenyl]propanamide
CID 56549043
N-[(3-acetamidophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55694081
N-(2-methyl-1,3-benzoxazol-5-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 37040540
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-(3-acetamido-4-methoxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25474286
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 34377532
N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46651797

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide (CID 38207408) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is CWUWTZCMGBBXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-12-5-7-13(8-6-12)17-24-25-18(29)26(17)10-9-16(27)23-14-3-2-4-15(11-14)28-19(20,21)22/h2-8,11H,9-10H2,1H3,(H,23,27)(H,25,29).
What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide?
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 422.43 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 38207408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).