1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C19H22N4OS — CID 2974219

IUPAC1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N4OS/c24-17(19-9-13-6-14(10-19)8-15(7-13)11-19)12-25-18-20-21-22-23(18)16-4-2-1-3-5-16/h1-5,13-15H,6-12H2
InChIKeyLVCQOUDQSXHZQU-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.54
Rot. Bonds5

About 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2974219) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2974219
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22N4OS/c24-17(19-9-13-6-14(10-19)8-15(7-13)11-19)12-25-18-20-21-22-23(18)16-4-2-1-3-5-16/h1-5,13-15H,6-12H2
InChIKeyLVCQOUDQSXHZQU-UHFFFAOYSA-N
XLogP3.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-adamantyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4879213
1-(1-adamantyl)-2-(1-phenylimidazol-2-yl)sulfanylethanone
CID 34848843
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3346025
2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70557364
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
N-(1-adamantylmethyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8860480
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
1-(1-adamantyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3639977
1-(2-methyl-1H-indol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 722189

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2974219) is 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is LVCQOUDQSXHZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-17(19-9-13-6-14(10-19)8-15(7-13)11-19)12-25-18-20-21-22-23(18)16-4-2-1-3-5-16/h1-5,13-15H,6-12H2.
What are the key properties of 1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 354.48 g/mol, XLogP of 3.54, 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-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2974219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).