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

C19H17F3N4O2S — CID 34377532

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-12-4-2-5-13(8-12)17-24-25-18(29)26(17)10-16(27)23-14-6-3-7-15(9-14)28-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,25,29)
InChIKeyOAQDTGRMBGOZIB-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.50
Rot. Bonds6

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

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide (PubChem CID 34377532) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
PubChem CID34377532
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C19H17F3N4O2S/c1-12-4-2-5-13(8-12)17-24-25-18(29)26(17)10-16(27)23-14-6-3-7-15(9-14)28-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,25,29)
InChIKeyOAQDTGRMBGOZIB-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55959463
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 37154077
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 25349299
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
N-[4-[acetyl(methyl)amino]phenyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86860304
N-(4-butylphenyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35013903
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38207408
N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
CID 39694077
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 39855833
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17488484
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide (CID 34377532) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide?
The InChIKey is OAQDTGRMBGOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-12-4-2-5-13(8-12)17-24-25-18(29)26(17)10-16(27)23-14-6-3-7-15(9-14)28-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,25,29).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide has a molecular weight of 422.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 34377532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).