N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H19Cl2N5OS — CID 1017373

IUPACN-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nncn1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C15H19Cl2N5OS/c1-15(2,3)20-13(23)8-24-14-21-18-9-22(14)19-7-10-11(16)5-4-6-12(10)17/h4-6,9,19H,7-8H2,1-3H3,(H,20,23)
InChIKeySXIVKIPJPQHZDQ-UHFFFAOYSA-N
MW388.32 g/mol
LogP3.34
Rot. Bonds6

About N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1017373) has the molecular formula C15H19Cl2N5OS and a molecular weight of 388.32 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1017373
Molecular FormulaC15H19Cl2N5OS
Molecular Weight388.32 g/mol
Exact Mass387.07
IUPAC NameN-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nncn1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C15H19Cl2N5OS/c1-15(2,3)20-13(23)8-24-14-21-18-9-22(14)19-7-10-11(16)5-4-6-12(10)17/h4-6,9,19H,7-8H2,1-3H3,(H,20,23)
InChIKeySXIVKIPJPQHZDQ-UHFFFAOYSA-N
XLogP3.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2406429
N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2408348
N-[2-(4-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2460641
N-tert-Butyl-2-[4-(4-methyl-benzylamino)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645178
2-(4-Benzylamino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 653197
N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1017364
N-(tert-butyl)-2-({4-[(4-ethylbenzyl)amino]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 4217746
N-[(2-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 1521535
N-[(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343389
N-[1-(2,4-dichlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4964924
N-[1-(2,4-dichlorophenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4880273
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 32497785

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1017373) is N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nncn1NCc1c(Cl)cccc1Cl.
What is the InChIKey of N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SXIVKIPJPQHZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N5OS/c1-15(2,3)20-13(23)8-24-14-21-18-9-22(14)19-7-10-11(16)5-4-6-12(10)17/h4-6,9,19H,7-8H2,1-3H3,(H,20,23).
What are the key properties of N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 388.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[(2,6-dichlorophenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1017373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).