N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C12H13ClN6O3S — CID 27139007

IUPACN-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN6O3S/c1-7(2)18-12(15-16-17-18)23-6-11(20)14-10-5-8(19(21)22)3-4-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,20)
InChIKeyXPJOBCURIWXHHJ-UHFFFAOYSA-N
MW356.80 g/mol
LogP2.55
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 27139007) has the molecular formula C12H13ClN6O3S and a molecular weight of 356.80 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID27139007
Molecular FormulaC12H13ClN6O3S
Molecular Weight356.80 g/mol
Exact Mass356.05
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN6O3S/c1-7(2)18-12(15-16-17-18)23-6-11(20)14-10-5-8(19(21)22)3-4-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,20)
InChIKeyXPJOBCURIWXHHJ-UHFFFAOYSA-N
XLogP2.55
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.55
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'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428401
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139065
N-(2-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428369
N-(2-chloro-5-nitrophenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725885
N-(2-chloro-5-nitrophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717328
N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 17413017
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 2617160
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
4-chloro-N-[(1R)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361954
N-(2-chloro-5-nitrophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591556
N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501995
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306719

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 27139007) is N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is CC(C)n1nnnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is XPJOBCURIWXHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O3S/c1-7(2)18-12(15-16-17-18)23-6-11(20)14-10-5-8(19(21)22)3-4-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,20).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 356.80 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 27139007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).