1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C17H19N5OS — CID 2460650

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccccc1
InChIInChI=1S/C17H19N5OS/c1-12-9-15(16(23)11-24-17-18-19-20-21(17)3)13(2)22(12)10-14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3
InChIKeyAHPQZCDAMIJFNI-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.65
Rot. Bonds6

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2460650) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2460650
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccccc1
InChIInChI=1S/C17H19N5OS/c1-12-9-15(16(23)11-24-17-18-19-20-21(17)3)13(2)22(12)10-14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3
InChIKeyAHPQZCDAMIJFNI-UHFFFAOYSA-N
XLogP2.65
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2460650) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is AHPQZCDAMIJFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12-9-15(16(23)11-24-17-18-19-20-21(17)3)13(2)22(12)10-14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 341.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2460650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).