1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C11H11ClN4O2S — CID 864613

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnnn1C
InChIInChI=1S/C11H11ClN4O2S/c1-16-11(13-14-15-16)19-6-9(17)8-5-7(12)3-4-10(8)18-2/h3-5H,6H2,1-2H3
InChIKeyKYGHXDMJAJDIFD-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.85
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 864613) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID864613
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnnn1C
InChIInChI=1S/C11H11ClN4O2S/c1-16-11(13-14-15-16)19-6-9(17)8-5-7(12)3-4-10(8)18-2/h3-5H,6H2,1-2H3
InChIKeyKYGHXDMJAJDIFD-UHFFFAOYSA-N
XLogP1.85
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone
CID 3212955
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
1-(5-chloro-2-methoxyphenyl)-2-(2-methylphenyl)sulfanylethanone
CID 66095674
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072256
N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71462935
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-(5-fluoro-2-methoxyphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561633
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
5-chloro-2-methoxy-N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 16539064

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 864613) is 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is COc1ccc(Cl)cc1C(=O)CSc1nnnn1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is KYGHXDMJAJDIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-16-11(13-14-15-16)19-6-9(17)8-5-7(12)3-4-10(8)18-2/h3-5H,6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 298.76 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 864613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).