N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide

C11H10N6O4S — CID 2104328

IUPACN-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide
SMILESCn1nnnc1SCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O4S/c1-16-11(13-14-15-16)22-6-9(18)12-10(19)7-3-2-4-8(5-7)17(20)21/h2-5H,6H2,1H3,(H,12,18,19)
InChIKeyOOALNETWFNJNJU-UHFFFAOYSA-N
MW322.31 g/mol
LogP0.17
Rot. Bonds5

About N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide

N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide (PubChem CID 2104328) has the molecular formula C11H10N6O4S and a molecular weight of 322.31 g/mol. Its IUPAC name is N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide
PubChem CID2104328
Molecular FormulaC11H10N6O4S
Molecular Weight322.31 g/mol
Exact Mass322.05
IUPAC NameN-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide
SMILESCn1nnnc1SCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N6O4S/c1-16-11(13-14-15-16)22-6-9(18)12-10(19)7-3-2-4-8(5-7)17(20)21/h2-5H,6H2,1H3,(H,12,18,19)
InChIKeyOOALNETWFNJNJU-UHFFFAOYSA-N
XLogP0.17
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 4719571
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
CID 2094457
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43232313
N-[3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 650332
N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 46661601
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 29351963
N'-[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 16558931
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 2485744
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone
CID 112802457
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide (CID 2104328) is N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide is Cn1nnnc1SCC(=O)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide?
The InChIKey is OOALNETWFNJNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O4S/c1-16-11(13-14-15-16)22-6-9(18)12-10(19)7-3-2-4-8(5-7)17(20)21/h2-5H,6H2,1H3,(H,12,18,19).
What are the key properties of N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide?
N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide has a molecular weight of 322.31 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]-3-nitrobenzamide is sourced from PubChem (CID 2104328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).