4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide

C12H12N6O3S — CID 60567794

IUPAC4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(Sc2nnnn2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O3S/c1-13-11(19)7-2-5-10(9(6-7)18(20)21)22-12-14-15-16-17(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,13,19)
InChIKeyOGRFSUBOLIORRX-UHFFFAOYSA-N
MW320.33 g/mol
LogP1.43
Rot. Bonds5

About 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide (PubChem CID 60567794) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
PubChem CID60567794
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(Sc2nnnn2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O3S/c1-13-11(19)7-2-5-10(9(6-7)18(20)21)22-12-14-15-16-17(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,13,19)
InChIKeyOGRFSUBOLIORRX-UHFFFAOYSA-N
XLogP1.43
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide 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

N-tert-butyl-4-(1-cyclohexyltetrazol-5-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 24525841
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]ethanone
CID 51245879
1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole
CID 122143772
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
CID 60567740
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752180
1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 9338926
1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
CID 133426657
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82972461
N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46531671
4-amino-3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N,N-dimethylbenzamide
CID 63358609
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide (CID 60567794) is 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(Sc2nnnn2C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide?
The InChIKey is OGRFSUBOLIORRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S/c1-13-11(19)7-2-5-10(9(6-7)18(20)21)22-12-14-15-16-17(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,13,19).
What are the key properties of 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide?
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide has a molecular weight of 320.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 60567794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).