5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

C21H23N7S2 — CID 40846626

IUPAC5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
SMILESCC[C@H]1CCc2sc(-c3nnc(SCc4nnnn4-c4ccccc4)n3C)cc2C1
InChIInChI=1S/C21H23N7S2/c1-3-14-9-10-17-15(11-14)12-18(30-17)20-23-24-21(27(20)2)29-13-19-22-25-26-28(19)16-7-5-4-6-8-16/h4-8,12,14H,3,9-11,13H2,1-2H3/t14-/m0/s1
InChIKeyTXBJOMZNCNRHMK-AWEZNQCLSA-N
MW437.60 g/mol
LogP4.33
Rot. Bonds6

About 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (PubChem CID 40846626) has the molecular formula C21H23N7S2 and a molecular weight of 437.60 g/mol. Its IUPAC name is 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
PubChem CID40846626
Molecular FormulaC21H23N7S2
Molecular Weight437.60 g/mol
Exact Mass437.15
IUPAC Name5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
SMILESCC[C@H]1CCc2sc(-c3nnc(SCc4nnnn4-c4ccccc4)n3C)cc2C1
InChIInChI=1S/C21H23N7S2/c1-3-14-9-10-17-15(11-14)12-18(30-17)20-23-24-21(27(20)2)29-13-19-22-25-26-28(19)16-7-5-4-6-8-16/h4-8,12,14H,3,9-11,13H2,1-2H3/t14-/m0/s1
InChIKeyTXBJOMZNCNRHMK-AWEZNQCLSA-N
XLogP4.33
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole with MolForge

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Related Compounds

3-[2-(benzenesulfonyl)ethylsulfanyl]-5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazole
CID 74655295
5-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 46672595
4-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112777557
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazole
CID 2532883
4-[2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 42983912
2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7793222
2-[1-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 137005862
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980837
N-(2-cyanoethyl)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7793203
5-[2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methyl-3H-indol-2-one
CID 41141434
(2S)-N-carbamoyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7793239
(2S)-2-ethanimidoyl-4-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 7625663

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The IUPAC name of 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (CID 40846626) is 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The canonical SMILES for 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is CC[C@H]1CCc2sc(-c3nnc(SCc4nnnn4-c4ccccc4)n3C)cc2C1.
What is the InChIKey of 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The InChIKey is TXBJOMZNCNRHMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N7S2/c1-3-14-9-10-17-15(11-14)12-18(30-17)20-23-24-21(27(20)2)29-13-19-22-25-26-28(19)16-7-5-4-6-8-16/h4-8,12,14H,3,9-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole has a molecular weight of 437.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is sourced from PubChem (CID 40846626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).