N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C18H20Cl2N4OS — CID 8649354

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H20Cl2N4OS/c1-23(9-11-2-7-14(19)15(20)8-11)16(25)10-26-18-22-21-17(12-3-4-12)24(18)13-5-6-13/h2,7-8,12-13H,3-6,9-10H2,1H3
InChIKeyIXVSKAOJGRVEKJ-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.55
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 8649354) has the molecular formula C18H20Cl2N4OS and a molecular weight of 411.36 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID8649354
Molecular FormulaC18H20Cl2N4OS
Molecular Weight411.36 g/mol
Exact Mass410.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H20Cl2N4OS/c1-23(9-11-2-7-14(19)15(20)8-11)16(25)10-26-18-22-21-17(12-3-4-12)24(18)13-5-6-13/h2,7-8,12-13H,3-6,9-10H2,1H3
InChIKeyIXVSKAOJGRVEKJ-UHFFFAOYSA-N
XLogP4.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7665858
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 9027130
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 17390631
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 9142166
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 8644788
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 8806601
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide
CID 78863648
N-[(3,4-dichlorophenyl)methyl]-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-N-methylacetamide
CID 112792453
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27916819
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 17401760

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 8649354) is N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is IXVSKAOJGRVEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4OS/c1-23(9-11-2-7-14(19)15(20)8-11)16(25)10-26-18-22-21-17(12-3-4-12)24(18)13-5-6-13/h2,7-8,12-13H,3-6,9-10H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 411.36 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 8649354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).