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

C22H30N4O2S2 — CID 98730593

IUPAC2-[[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
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN(C2CC2)[C@@H]2CCCc3ccccc32)c1=S
InChIInChI=1S/C22H30N4O2S2/c1-24-21(13-16-11-12-30(27,28)14-16)23-26(22(24)29)15-25(18-9-10-18)20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,16,18,20H,4,6,8-15H2,1H3/t16-,20-/m1/s1
InChIKeyWBAMFZUQMZUSGX-OXQOHEQNSA-N
MW446.64 g/mol
LogP3.43
Rot. Bonds6

About 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

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 (PubChem CID 98730593) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID98730593
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name2-[[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
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN(C2CC2)[C@@H]2CCCc3ccccc32)c1=S
InChIInChI=1S/C22H30N4O2S2/c1-24-21(13-16-11-12-30(27,28)14-16)23-26(22(24)29)15-25(18-9-10-18)20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,16,18,20H,4,6,8-15H2,1H3/t16-,20-/m1/s1
InChIKeyWBAMFZUQMZUSGX-OXQOHEQNSA-N
XLogP3.43
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 47089126
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
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
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-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184254
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
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
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
4-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,1-dioxothian-4-ol
CID 122133307
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN(C2CC2)[C@@H]2CCCc3ccccc32)c1=S.
What is the InChIKey of 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?
The InChIKey is WBAMFZUQMZUSGX-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-24-21(13-16-11-12-30(27,28)14-16)23-26(22(24)29)15-25(18-9-10-18)20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,16,18,20H,4,6,8-15H2,1H3/t16-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.64 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98730593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).