2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

C20H19ClN4OS — CID 46646466

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESCc1ccc(-n2cnnc2SC(C(=O)NC2CC2)c2ccccc2)cc1Cl
InChIInChI=1S/C20H19ClN4OS/c1-13-7-10-16(11-17(13)21)25-12-22-24-20(25)27-18(14-5-3-2-4-6-14)19(26)23-15-8-9-15/h2-7,10-12,15,18H,8-9H2,1H3,(H,23,26)
InChIKeyHDSXFHCNEDVPAK-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.34
Rot. Bonds6

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (PubChem CID 46646466) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
PubChem CID46646466
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESCc1ccc(-n2cnnc2SC(C(=O)NC2CC2)c2ccccc2)cc1Cl
InChIInChI=1S/C20H19ClN4OS/c1-13-7-10-16(11-17(13)21)25-12-22-24-20(25)27-18(14-5-3-2-4-6-14)19(26)23-15-8-9-15/h2-7,10-12,15,18H,8-9H2,1H3,(H,23,26)
InChIKeyHDSXFHCNEDVPAK-UHFFFAOYSA-N
XLogP4.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide with MolForge

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Related Compounds

methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 41038186
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46645426
N-(1-benzylpiperidin-4-yl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24663652
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51210281
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46566352
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27697174
(2R)-N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40657345
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55424011
(2S)-N-cyclopropyl-2-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8915841

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (CID 46646466) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is Cc1ccc(-n2cnnc2SC(C(=O)NC2CC2)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The InChIKey is HDSXFHCNEDVPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-13-7-10-16(11-17(13)21)25-12-22-24-20(25)27-18(14-5-3-2-4-6-14)19(26)23-15-8-9-15/h2-7,10-12,15,18H,8-9H2,1H3,(H,23,26).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide has a molecular weight of 398.92 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 46646466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).