2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone

C12H11N5O3S — CID 43232313

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nnnn1C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O3S/c18-11(8-2-1-3-10(6-8)17(19)20)7-21-12-13-14-15-16(12)9-4-5-9/h1-3,6,9H,4-5,7H2
InChIKeyVEHIYHIDTKUXOU-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.89
Rot. Bonds6

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 43232313) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID43232313
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nnnn1C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O3S/c18-11(8-2-1-3-10(6-8)17(19)20)7-21-12-13-14-15-16(12)9-4-5-9/h1-3,6,9H,4-5,7H2
InChIKeyVEHIYHIDTKUXOU-UHFFFAOYSA-N
XLogP1.89
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone (CID 43232313) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone is O=C(CSc1nnnn1C1CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is VEHIYHIDTKUXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c18-11(8-2-1-3-10(6-8)17(19)20)7-21-12-13-14-15-16(12)9-4-5-9/h1-3,6,9H,4-5,7H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 305.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 43232313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).