N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline

C20H22N4O3S2 — CID 102566231

IUPACN-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCOc1cccc(-n2c(CNc3ccccc3)nnc2SC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22N4O3S2/c1-27-17-9-5-8-16(12-17)24-19(13-21-15-6-3-2-4-7-15)22-23-20(24)28-18-10-11-29(25,26)14-18/h2-9,12,18,21H,10-11,13-14H2,1H3
InChIKeyCNORDNDTFBJWBI-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.17
Rot. Bonds7

About N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline

N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 102566231) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID102566231
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCOc1cccc(-n2c(CNc3ccccc3)nnc2SC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22N4O3S2/c1-27-17-9-5-8-16(12-17)24-19(13-21-15-6-3-2-4-7-15)22-23-20(24)28-18-10-11-29(25,26)14-18/h2-9,12,18,21H,10-11,13-14H2,1H3
InChIKeyCNORDNDTFBJWBI-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline with MolForge

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Related Compounds

N-(3-methoxyphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337326
3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
CID 102565705
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1129188
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41137914
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1136030
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135685237
N-(4-methoxy-2-methylphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047751
2-[[4-(3-chlorophenyl)-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 3141024
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40973134
3-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17337399
3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 102566231) is N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline is COc1cccc(-n2c(CNc3ccccc3)nnc2SC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is CNORDNDTFBJWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-27-17-9-5-8-16(12-17)24-19(13-21-15-6-3-2-4-7-15)22-23-20(24)28-18-10-11-29(25,26)14-18/h2-9,12,18,21H,10-11,13-14H2,1H3.
What are the key properties of N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 430.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 102566231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).