1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone

C12H13N5O3S — CID 51245879

IUPAC1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O3S/c1-7(2)16-12(13-14-15-16)21-11-5-4-9(8(3)18)6-10(11)17(19)20/h4-7H,1-3H3
InChIKeyGUIYMXNYJZHFLT-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.52
Rot. Bonds5

About 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone

1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone (PubChem CID 51245879) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
PubChem CID51245879
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2nnnn2C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O3S/c1-7(2)16-12(13-14-15-16)21-11-5-4-9(8(3)18)6-10(11)17(19)20/h4-7H,1-3H3
InChIKeyGUIYMXNYJZHFLT-UHFFFAOYSA-N
XLogP2.52
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.52
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'}

Analyze 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 9338926
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543
4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
CID 133478602
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
1-(4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-nitrophenyl)ethanone
CID 39743396
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
CID 60567794
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
CID 78952066
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]ethanone
CID 9111991
1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-nitrophenyl]ethanone
CID 9333358

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone (CID 51245879) is 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2nnnn2C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone?
The InChIKey is GUIYMXNYJZHFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7(2)16-12(13-14-15-16)21-11-5-4-9(8(3)18)6-10(11)17(19)20/h4-7H,1-3H3.
What are the key properties of 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone?
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone has a molecular weight of 307.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 51245879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).