5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate

C48H73BrN8O6S2Si2 — CID 162017009

IUPAC5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate
SMILESCOC(=O)CCS.COC(=O)CCSc1nc(Nc2c3c(cc4c2CCC4)CCC3)n(COCC[Si](C)(C)C)n1.C[Si](C)(C)CCOCn1nc(Br)nc1Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H36N4O3SSi.C20H29BrN4OSi.C4H8O2S/c1-30-21(29)11-13-32-24-26-23(28(27-24)16-31-12-14-33(2,3)4)25-22-19-9-5-7-17(19)15-18-8-6-10-20(18)22;1-27(2,3)11-10-26-13-25-20(23-19(21)24-25)22-18-16-8-4-6-14(16)12-15-7-5-9-17(15)18;1-6-4(5)2-3-7/h15H,5-14,16H2,1-4H3,(H,25,26,27);12H,4-11,13H2,1-3H3,(H,22,23,24);7H,2-3H2,1H3
InChIKeyYUFWVMQNEIYLLV-UHFFFAOYSA-N
MW1058.37 g/mol
LogP10.52
Rot. Bonds20

About 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate

5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate (PubChem CID 162017009) has the molecular formula C48H73BrN8O6S2Si2 and a molecular weight of 1058.37 g/mol. Its IUPAC name is 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate
PubChem CID162017009
Molecular FormulaC48H73BrN8O6S2Si2
Molecular Weight1058.37 g/mol
Exact Mass1056.38
IUPAC Name5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate
SMILESCOC(=O)CCS.COC(=O)CCSc1nc(Nc2c3c(cc4c2CCC4)CCC3)n(COCC[Si](C)(C)C)n1.C[Si](C)(C)CCOCn1nc(Br)nc1Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C24H36N4O3SSi.C20H29BrN4OSi.C4H8O2S/c1-30-21(29)11-13-32-24-26-23(28(27-24)16-31-12-14-33(2,3)4)25-22-19-9-5-7-17(19)15-18-8-6-10-20(18)22;1-27(2,3)11-10-26-13-25-20(23-19(21)24-25)22-18-16-8-4-6-14(16)12-15-7-5-9-17(15)18;1-6-4(5)2-3-7/h15H,5-14,16H2,1-4H3,(H,25,26,27);12H,4-11,13H2,1-3H3,(H,22,23,24);7H,2-3H2,1H3
InChIKeyYUFWVMQNEIYLLV-UHFFFAOYSA-N
XLogP10.52
TPSA156.54 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.37
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate with MolForge

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Related Compounds

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxan-4-ylsulfanyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 153357076
5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 166071440
5-[[3-(dimethylamino)phenyl]methylsulfonyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 162462252
5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
CID 153357006
methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate
CID 161436995
cyclopentanol;1-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-ol;5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 159760993
5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine;methoxymethylcyclopentane
CID 160825439
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
5-bromo-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxylic acid
CID 175958107
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
2-[[5-(benzenesulfonyl)-3-bromo-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 153356807
(3R)-3-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175964598

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate?
The IUPAC name of 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate (CID 162017009) is 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate.
What is the SMILES notation for 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate?
The canonical SMILES for 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate is COC(=O)CCS.COC(=O)CCSc1nc(Nc2c3c(cc4c2CCC4)CCC3)n(COCC[Si](C)(C)C)n1.C[Si](C)(C)CCOCn1nc(Br)nc1Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate?
The InChIKey is YUFWVMQNEIYLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3SSi.C20H29BrN4OSi.C4H8O2S/c1-30-21(29)11-13-32-24-26-23(28(27-24)16-31-12-14-33(2,3)4)25-22-19-9-5-7-17(19)15-18-8-6-10-20(18)22;1-27(2,3)11-10-26-13-25-20(23-19(21)24-25)22-18-16-8-4-6-14(16)12-15-7-5-9-17(15)18;1-6-4(5)2-3-7/h15H,5-14,16H2,1-4H3,(H,25,26,27);12H,4-11,13H2,1-3H3,(H,22,23,24);7H,2-3H2,1H3.
What are the key properties of 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate?
5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate has a molecular weight of 1058.37 g/mol, XLogP of 10.52, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine;methyl 3-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-sulfanylpropanoate is sourced from PubChem (CID 162017009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).