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

C13H16N6O3S — CID 27139065

IUPACN-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnnn1C(C)C
InChIInChI=1S/C13H16N6O3S/c1-8(2)18-13(15-16-17-18)23-7-12(20)14-11-6-10(19(21)22)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,14,20)
InChIKeyTWPAPYUSCRIWHB-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.20
Rot. Bonds6

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

N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 27139065) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID27139065
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnnn1C(C)C
InChIInChI=1S/C13H16N6O3S/c1-8(2)18-13(15-16-17-18)23-7-12(20)14-11-6-10(19(21)22)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,14,20)
InChIKeyTWPAPYUSCRIWHB-UHFFFAOYSA-N
XLogP2.20
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.20
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-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139007
N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428401
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 2567478
2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 1263160
2-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7323086
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8723082
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 40549952
N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126166382
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675488
2-(2,5-dichlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7870436
2-(2-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 126187085

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 27139065) is N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnnn1C(C)C.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is TWPAPYUSCRIWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c1-8(2)18-13(15-16-17-18)23-7-12(20)14-11-6-10(19(21)22)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,14,20).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 336.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 27139065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).