3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide

C22H23N5O2S — CID 31002678

IUPAC3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1
InChIInChI=1S/C22H23N5O2S/c1-27-15-24-26-21(27)30-13-19(28)25-18-9-5-6-16(12-18)20(29)23-14-22(10-11-22)17-7-3-2-4-8-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,29)(H,25,28)
InChIKeyAGEMEJPDRLADFK-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.01
Rot. Bonds8

About 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide

3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide (PubChem CID 31002678) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
PubChem CID31002678
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide
SMILESCn1cnnc1SCC(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1
InChIInChI=1S/C22H23N5O2S/c1-27-15-24-26-21(27)30-13-19(28)25-18-9-5-6-16(12-18)20(29)23-14-22(10-11-22)17-7-3-2-4-8-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,29)(H,25,28)
InChIKeyAGEMEJPDRLADFK-UHFFFAOYSA-N
XLogP3.01
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 30422085
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 38740355
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-[2-(4-fluorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 26022594
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382710
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26080594
N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55385135
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26065719

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide?
The IUPAC name of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide (CID 31002678) is 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide.
What is the SMILES notation for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide?
The canonical SMILES for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide is Cn1cnnc1SCC(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide?
The InChIKey is AGEMEJPDRLADFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-27-15-24-26-21(27)30-13-19(28)25-18-9-5-6-16(12-18)20(29)23-14-22(10-11-22)17-7-3-2-4-8-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,29)(H,25,28).
What are the key properties of 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide?
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide has a molecular weight of 421.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1-phenylcyclopropyl)methyl]benzamide is sourced from PubChem (CID 31002678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).