1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C21H26N4OS — CID 4879213

IUPAC1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H26N4OS/c1-13-3-4-14(2)18(5-13)25-20(22-23-24-25)27-12-19(26)21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3
InChIKeyFDLVIZQVFRZDHP-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.16
Rot. Bonds5

About 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 4879213) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID4879213
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H26N4OS/c1-13-3-4-14(2)18(5-13)25-20(22-23-24-25)27-12-19(26)21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3
InChIKeyFDLVIZQVFRZDHP-UHFFFAOYSA-N
XLogP4.16
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2974219
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
N-[(1R)-1-(1-adamantyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674344
N-(1-adamantylmethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7856080
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7878114
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 4879213) is 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(C)c(-n2nnnc2SCC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is FDLVIZQVFRZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-3-4-14(2)18(5-13)25-20(22-23-24-25)27-12-19(26)21-9-15-6-16(10-21)8-17(7-15)11-21/h3-5,15-17H,6-12H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 382.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 4879213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).