3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C21H18F3N5O2S — CID 42124265

IUPAC3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CSc1nncn1C1CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)14-4-2-6-16(10-14)27-19(31)13-3-1-5-15(9-13)26-18(30)11-32-20-28-25-12-29(20)17-7-8-17/h1-6,9-10,12,17H,7-8,11H2,(H,26,30)(H,27,31)
InChIKeyVLSNYPKAVUBEBD-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.61
Rot. Bonds7

About 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 42124265) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID42124265
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(CSc1nncn1C1CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)14-4-2-6-16(10-14)27-19(31)13-3-1-5-15(9-13)26-18(30)11-32-20-28-25-12-29(20)17-7-8-17/h1-6,9-10,12,17H,7-8,11H2,(H,26,30)(H,27,31)
InChIKeyVLSNYPKAVUBEBD-UHFFFAOYSA-N
XLogP4.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

3-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4875736
2-(1-cyclopentylimidazol-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22585430
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112763933
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 16581126
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719
N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55385135
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 42122691
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24662778
4-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 55486397

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 42124265) is 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(CSc1nncn1C1CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VLSNYPKAVUBEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)14-4-2-6-16(10-14)27-19(31)13-3-1-5-15(9-13)26-18(30)11-32-20-28-25-12-29(20)17-7-8-17/h1-6,9-10,12,17H,7-8,11H2,(H,26,30)(H,27,31).
What are the key properties of 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 461.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 42124265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).