N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C20H17Cl2N5O4S — CID 3899666

IUPACN-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N5O4S/c1-27-17(8-23-19(29)11-2-3-15-16(4-11)31-10-30-15)25-26-20(27)32-9-18(28)24-14-6-12(21)5-13(22)7-14/h2-7H,8-10H2,1H3,(H,23,29)(H,24,28)
InChIKeyNFXHAJHNLUQAPH-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.51
Rot. Bonds7

About N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3899666) has the molecular formula C20H17Cl2N5O4S and a molecular weight of 494.36 g/mol. Its IUPAC name is N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3899666
Molecular FormulaC20H17Cl2N5O4S
Molecular Weight494.36 g/mol
Exact Mass493.04
IUPAC NameN-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N5O4S/c1-27-17(8-23-19(29)11-2-3-15-16(4-11)31-10-30-15)25-26-20(27)32-9-18(28)24-14-6-12(21)5-13(22)7-14/h2-7H,8-10H2,1H3,(H,23,29)(H,24,28)
InChIKeyNFXHAJHNLUQAPH-UHFFFAOYSA-N
XLogP3.51
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 1021814
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3916156
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 4040907
3,4-dichloro-N-[[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347910
ethyl 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3272984
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 3947381
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3212523
N-[[4-ethyl-5-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 17019221
3,4-dichloro-N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126368642
methyl 4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5024371
4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2213756

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 3899666) is N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NFXHAJHNLUQAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O4S/c1-27-17(8-23-19(29)11-2-3-15-16(4-11)31-10-30-15)25-26-20(27)32-9-18(28)24-14-6-12(21)5-13(22)7-14/h2-7H,8-10H2,1H3,(H,23,29)(H,24,28).
What are the key properties of N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 494.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3899666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).