1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C17H16N4O3S — CID 4882191

IUPAC1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C17H16N4O3S/c1-11(22)12-3-8-16(24-2)13(9-12)10-25-17-18-19-20-21(17)14-4-6-15(23)7-5-14/h3-9,23H,10H2,1-2H3
InChIKeyHMRQFAXEXYNSBE-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.87
Rot. Bonds6

About 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 4882191) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID4882191
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1
InChIInChI=1S/C17H16N4O3S/c1-11(22)12-3-8-16(24-2)13(9-12)10-25-17-18-19-20-21(17)14-4-6-15(23)7-5-14/h3-9,23H,10H2,1-2H3
InChIKeyHMRQFAXEXYNSBE-UHFFFAOYSA-N
XLogP2.87
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-methoxy-3-[[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]ethanone
CID 7713627
1-[3-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 8858539
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 43811910
4-methoxy-3-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzaldehyde
CID 46479320
1-[4-methoxy-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4809940
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861158
N-(3-acetylphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2563249
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7989843
1-[4-methoxy-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4817851
1-[3-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2434119

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 4882191) is 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccc(O)cc1.
What is the InChIKey of 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is HMRQFAXEXYNSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11(22)12-3-8-16(24-2)13(9-12)10-25-17-18-19-20-21(17)14-4-6-15(23)7-5-14/h3-9,23H,10H2,1-2H3.
What are the key properties of 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 356.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 4882191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).