4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide

C10H10ClN5O4S — CID 61047273

IUPAC4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClN5O4S/c1-15-6-12-14-10(15)5-13-21(19,20)7-2-3-8(11)9(4-7)16(17)18/h2-4,6,13H,5H2,1H3
InChIKeyYOTBZYASDAXHSV-UHFFFAOYSA-N
MW331.74 g/mol
LogP0.86
Rot. Bonds5

About 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide

4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 61047273) has the molecular formula C10H10ClN5O4S and a molecular weight of 331.74 g/mol. Its IUPAC name is 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID61047273
Molecular FormulaC10H10ClN5O4S
Molecular Weight331.74 g/mol
Exact Mass331.01
IUPAC Name4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClN5O4S/c1-15-6-12-14-10(15)5-13-21(19,20)7-2-3-8(11)9(4-7)16(17)18/h2-4,6,13H,5H2,1H3
InChIKeyYOTBZYASDAXHSV-UHFFFAOYSA-N
XLogP0.86
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 35387073
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-3-nitro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 81170213
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422086
4-chloro-N-[(5-methylfuran-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 62524044
4-chloro-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61004535
2-hydrazinyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-4-sulfonamide
CID 55037929
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide (CID 61047273) is 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is YOTBZYASDAXHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O4S/c1-15-6-12-14-10(15)5-13-21(19,20)7-2-3-8(11)9(4-7)16(17)18/h2-4,6,13H,5H2,1H3.
What are the key properties of 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 331.74 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61047273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).