1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one

C15H20N4O2S — CID 2595136

IUPAC1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C15H20N4O2S/c1-10-6-7-12(21-5)11(8-10)19-14(16-17-18-19)22-9-13(20)15(2,3)4/h6-8H,9H2,1-5H3
InChIKeySXHHUAWJXCIMRN-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.69
Rot. Bonds5

About 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one

1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 2595136) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
PubChem CID2595136
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCC(=O)C(C)(C)C
InChIInChI=1S/C15H20N4O2S/c1-10-6-7-12(21-5)11(8-10)19-14(16-17-18-19)22-9-13(20)15(2,3)4/h6-8H,9H2,1-5H3
InChIKeySXHHUAWJXCIMRN-UHFFFAOYSA-N
XLogP2.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one 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

1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
N-(2-methoxyethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2608749
N-butyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 8682840
1-(2-methoxy-5-methylphenyl)-5-methylsulfanyltetrazole
CID 8897883
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609128
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2609141
ethyl 1-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 16534943
N-(2-bromophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609156
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7856057
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7856074
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8682845

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one (CID 2595136) is 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one is COc1ccc(C)cc1-n1nnnc1SCC(=O)C(C)(C)C.
What is the InChIKey of 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is SXHHUAWJXCIMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-10-6-7-12(21-5)11(8-10)19-14(16-17-18-19)22-9-13(20)15(2,3)4/h6-8H,9H2,1-5H3.
What are the key properties of 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 320.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2595136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).