1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one

C19H20N4O3S — CID 2296263

IUPAC1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCOc1ccc(C(=O)CCCSc2nnnn2-c2ccccc2)c(OC)c1
InChIInChI=1S/C19H20N4O3S/c1-25-15-10-11-16(18(13-15)26-2)17(24)9-6-12-27-19-20-21-22-23(19)14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyBQPGVNJYQNUYBE-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.43
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one

1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one (PubChem CID 2296263) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
PubChem CID2296263
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCOc1ccc(C(=O)CCCSc2nnnn2-c2ccccc2)c(OC)c1
InChIInChI=1S/C19H20N4O3S/c1-25-15-10-11-16(18(13-15)26-2)17(24)9-6-12-27-19-20-21-22-23(19)14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyBQPGVNJYQNUYBE-UHFFFAOYSA-N
XLogP3.43
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17123303
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 18099111
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-(2-hydroxyphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731404
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
1-(2-hydroxy-5-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 18731400
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 43811910
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
N-(2,4-dimethoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648829
1-(2,4-dimethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7420034
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one (CID 2296263) is 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one is COc1ccc(C(=O)CCCSc2nnnn2-c2ccccc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The InChIKey is BQPGVNJYQNUYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-25-15-10-11-16(18(13-15)26-2)17(24)9-6-12-27-19-20-21-22-23(19)14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one has a molecular weight of 384.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one is sourced from PubChem (CID 2296263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).