[4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium

C20H27N4S3+ — CID 9318717

IUPAC[4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](Cc1ccsc1)Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S
InChIInChI=1S/C20H26N4S3/c1-22(13-16-9-11-26-14-16)15-23-20(25)24(17-6-3-2-4-7-17)19(21-23)12-18-8-5-10-27-18/h5,8-11,14,17H,2-4,6-7,12-13,15H2,1H3/p+1
InChIKeyWUFSBVBQVVPDSC-UHFFFAOYSA-O
MW419.67 g/mol
LogP4.31
Rot. Bonds7

About [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium

[4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9318717) has the molecular formula C20H27N4S3+ and a molecular weight of 419.67 g/mol. Its IUPAC name is [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9318717
Molecular FormulaC20H27N4S3+
Molecular Weight419.67 g/mol
Exact Mass419.14
IUPAC Name[4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](Cc1ccsc1)Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S
InChIInChI=1S/C20H26N4S3/c1-22(13-16-9-11-26-14-16)15-23-20(25)24(17-6-3-2-4-7-17)19(21-23)12-18-8-5-10-27-18/h5,8-11,14,17H,2-4,6-7,12-13,15H2,1H3/p+1
InChIKeyWUFSBVBQVVPDSC-UHFFFAOYSA-O
XLogP4.31
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 24563721
methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322219
4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78762699
4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 16566081
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 52566767
(5-chlorothiophen-2-yl)methyl-[(4-cyclopropyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9236777
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7906266
1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2432937
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2623494

Frequently Asked Questions

What is the IUPAC name of [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium (CID 9318717) is [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium is C[NH+](Cc1ccsc1)Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S.
What is the InChIKey of [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is WUFSBVBQVVPDSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4S3/c1-22(13-16-9-11-26-14-16)15-23-20(25)24(17-6-3-2-4-7-17)19(21-23)12-18-8-5-10-27-18/h5,8-11,14,17H,2-4,6-7,12-13,15H2,1H3/p+1.
What are the key properties of [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium?
[4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 419.67 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclohexyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9318717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).