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

C13H17N5OS — CID 2630303

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1C1CC1
InChIInChI=1S/C13H17N5OS/c1-8-6-11(9(2)18(8)10-4-5-10)12(19)7-20-13-14-15-16-17(13)3/h6,10H,4-5,7H2,1-3H3
InChIKeyQPSXHABZPXAWDK-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.94
Rot. Bonds5

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2630303) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2630303
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1C1CC1
InChIInChI=1S/C13H17N5OS/c1-8-6-11(9(2)18(8)10-4-5-10)12(19)7-20-13-14-15-16-17(13)3/h6,10H,4-5,7H2,1-3H3
InChIKeyQPSXHABZPXAWDK-UHFFFAOYSA-N
XLogP1.94
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2630303) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2C)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is QPSXHABZPXAWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-6-11(9(2)18(8)10-4-5-10)12(19)7-20-13-14-15-16-17(13)3/h6,10H,4-5,7H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 291.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2630303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).