1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one

C11H11ClN4OS — CID 2995131

IUPAC1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4OS/c1-7(18-11-13-14-15-16(11)2)10(17)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyLIEASFQJMDJPHW-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.23
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one

1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 2995131) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID2995131
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4OS/c1-7(18-11-13-14-15-16(11)2)10(17)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyLIEASFQJMDJPHW-UHFFFAOYSA-N
XLogP2.23
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one (CID 2995131) is 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one is CC(Sc1nnnn1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is LIEASFQJMDJPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-7(18-11-13-14-15-16(11)2)10(17)8-3-5-9(12)6-4-8/h3-7H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one?
1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 282.76 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 2995131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).