5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

C21H31ClN4OSi — CID 153357006

IUPAC5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
SMILESC[Si](C)(C)CCOCn1c(CCl)nnc1Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H31ClN4OSi/c1-28(2,3)11-10-27-14-26-19(13-22)24-25-21(26)23-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h12H,4-11,13-14H2,1-3H3,(H,23,25)
InChIKeyNEHWUYHLZJXHAZ-UHFFFAOYSA-N
MW419.05 g/mol
LogP5.05
Rot. Bonds8

About 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 153357006) has the molecular formula C21H31ClN4OSi and a molecular weight of 419.05 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
PubChem CID153357006
Molecular FormulaC21H31ClN4OSi
Molecular Weight419.05 g/mol
Exact Mass418.20
IUPAC Name5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
SMILESC[Si](C)(C)CCOCn1c(CCl)nnc1Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H31ClN4OSi/c1-28(2,3)11-10-27-14-26-19(13-22)24-25-21(26)23-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h12H,4-11,13-14H2,1-3H3,(H,23,25)
InChIKeyNEHWUYHLZJXHAZ-UHFFFAOYSA-N
XLogP5.05
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.05
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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-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
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
2-[(7-bromo-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)methoxy]ethyl-trimethylsilane
CID 101222703
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 5-(1-hydroxyethyl)-4-(2-trimethylsilylethoxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylate
CID 101222728
2-[[5-bromo-2-(chloromethyl)-6-(cyclopropylmethoxy)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[6-bromo-2-(chloromethyl)-5-(cyclopropylmethoxy)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 157058148
2-[4-(2-trimethylsilylethoxymethyl)-2,3-dihydro-1H-cyclopenta[b]indol-5-yl]propan-2-ol
CID 101254997
3,5-dichloro-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
CID 86688715
[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanol
CID 174068018

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 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) is 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is C[Si](C)(C)CCOCn1c(CCl)nnc1Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
The InChIKey is NEHWUYHLZJXHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4OSi/c1-28(2,3)11-10-27-14-26-19(13-22)24-25-21(26)23-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h12H,4-11,13-14H2,1-3H3,(H,23,25).
What are the key properties of 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 419.05 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 153357006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).