5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

C12H13N5O3S — CID 2477780

IUPAC5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESCC(C)NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C12H13N5O3S/c1-7(2)15-11(18)9-5-8(17(19)20)3-4-10(9)21-12-13-6-14-16-12/h3-7H,1-2H3,(H,15,18)(H,13,14,16)
InChIKeyIRVZIUFASKODFY-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.00
Rot. Bonds5

About 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (PubChem CID 2477780) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.

Molecular Properties

Compound Name5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
PubChem CID2477780
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESCC(C)NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1
InChIInChI=1S/C12H13N5O3S/c1-7(2)15-11(18)9-5-8(17(19)20)3-4-10(9)21-12-13-6-14-16-12/h3-7H,1-2H3,(H,15,18)(H,13,14,16)
InChIKeyIRVZIUFASKODFY-UHFFFAOYSA-N
XLogP2.00
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

propyl 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoate
CID 56772848
2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716205
2-methyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716363
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
CID 71699045
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
3-chloro-5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107191488
1-[5-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanone
CID 82971836
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzenesulfonamide
CID 58565762
N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2566598
2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 55153172

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The IUPAC name of 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (CID 2477780) is 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.
What is the SMILES notation for 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The canonical SMILES for 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is CC(C)NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1.
What is the InChIKey of 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The InChIKey is IRVZIUFASKODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7(2)15-11(18)9-5-8(17(19)20)3-4-10(9)21-12-13-6-14-16-12/h3-7H,1-2H3,(H,15,18)(H,13,14,16).
What are the key properties of 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide has a molecular weight of 307.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is sourced from PubChem (CID 2477780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).