2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

C21H29ClN4O2S2 — CID 52503114

IUPAC2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nn(CNC2(c3ccc(Cl)cc3)CCCCC2)c1=S
InChIInChI=1S/C21H29ClN4O2S2/c1-25-19(13-16-9-12-30(27,28)14-16)24-26(20(25)29)15-23-21(10-3-2-4-11-21)17-5-7-18(22)8-6-17/h5-8,16,23H,2-4,9-15H2,1H3/t16-/m0/s1
InChIKeyZOPLCRMPSPVFKJ-INIZCTEOSA-N
MW469.08 g/mol
LogP3.99
Rot. Bonds6

About 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 52503114) has the molecular formula C21H29ClN4O2S2 and a molecular weight of 469.08 g/mol. Its IUPAC name is 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID52503114
Molecular FormulaC21H29ClN4O2S2
Molecular Weight469.08 g/mol
Exact Mass468.14
IUPAC Name2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nn(CNC2(c3ccc(Cl)cc3)CCCCC2)c1=S
InChIInChI=1S/C21H29ClN4O2S2/c1-25-19(13-16-9-12-30(27,28)14-16)24-26(20(25)29)15-23-21(10-3-2-4-11-21)17-5-7-18(22)8-6-17/h5-8,16,23H,2-4,9-15H2,1H3/t16-/m0/s1
InChIKeyZOPLCRMPSPVFKJ-INIZCTEOSA-N
XLogP3.99
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.08
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184254
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55430122
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
CID 9193921
2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42962401
2-[[cyclopropyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 52501122
2-[[cyclopropyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 98730593
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9279152
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9236175
3-[[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 78677976
5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184299
3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 129175059

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 52503114) is 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is Cn1c(C[C@@H]2CCS(=O)(=O)C2)nn(CNC2(c3ccc(Cl)cc3)CCCCC2)c1=S.
What is the InChIKey of 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is ZOPLCRMPSPVFKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29ClN4O2S2/c1-25-19(13-16-9-12-30(27,28)14-16)24-26(20(25)29)15-23-21(10-3-2-4-11-21)17-5-7-18(22)8-6-17/h5-8,16,23H,2-4,9-15H2,1H3/t16-/m0/s1.
What are the key properties of 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione?
2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 469.08 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 52503114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).