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

C15H13N5O4S2 — CID 25418619

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N5O4S2/c1-19-10-16-17-15(19)25-13-6-2-11(3-7-13)18-26(23,24)14-8-4-12(5-9-14)20(21)22/h2-10,18H,1H3
InChIKeyBRLDJBKBEYFBIA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.68
Rot. Bonds6

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

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 25418619) has the molecular formula C15H13N5O4S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID25418619
Molecular FormulaC15H13N5O4S2
Molecular Weight391.43 g/mol
Exact Mass391.04
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H13N5O4S2/c1-19-10-16-17-15(19)25-13-6-2-11(3-7-13)18-26(23,24)14-8-4-12(5-9-14)20(21)22/h2-10,18H,1H3
InChIKeyBRLDJBKBEYFBIA-UHFFFAOYSA-N
XLogP2.68
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.68
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

4-methoxy-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-nitrobenzenesulfonamide
CID 16961203
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
4-fluoro-2-methyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 24656485
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 3588746
5-chloro-1-methyl-N-(4-nitrophenyl)imidazole-4-sulfonamide
CID 43456020
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
3-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]sulfanyl-4-methyl-1,2,4-triazole
CID 1259470
4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444200
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55493371

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide (CID 25418619) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide is Cn1cnnc1Sc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is BRLDJBKBEYFBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S2/c1-19-10-16-17-15(19)25-13-6-2-11(3-7-13)18-26(23,24)14-8-4-12(5-9-14)20(21)22/h2-10,18H,1H3.
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 391.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 25418619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).