N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C16H16N4O3S2 — CID 1173981

IUPACN-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1-n1c(-c2ccc(NS(C)(=O)=O)cc2)n[nH]c1=S
InChIInChI=1S/C16H16N4O3S2/c1-23-14-6-4-3-5-13(14)20-15(17-18-16(20)24)11-7-9-12(10-8-11)19-25(2,21)22/h3-10,19H,1-2H3,(H,18,24)
InChIKeyUOLAIOKRGJJZRI-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.98
Rot. Bonds5

About N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 1173981) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID1173981
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC NameN-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1-n1c(-c2ccc(NS(C)(=O)=O)cc2)n[nH]c1=S
InChIInChI=1S/C16H16N4O3S2/c1-23-14-6-4-3-5-13(14)20-15(17-18-16(20)24)11-7-9-12(10-8-11)19-25(2,21)22/h3-10,19H,1-2H3,(H,18,24)
InChIKeyUOLAIOKRGJJZRI-UHFFFAOYSA-N
XLogP2.98
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
4-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 779369
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2346399
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333
5-[(3-Methylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764335
4-(4-Methylphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole-3-thiol
CID 769940
4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 863515
4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 1213792
2-{4-[2-(methyloxy)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}phenol
CID 864381

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 1173981) is N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is COc1ccccc1-n1c(-c2ccc(NS(C)(=O)=O)cc2)n[nH]c1=S.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is UOLAIOKRGJJZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-23-14-6-4-3-5-13(14)20-15(17-18-16(20)24)11-7-9-12(10-8-11)19-25(2,21)22/h3-10,19H,1-2H3,(H,18,24).
What are the key properties of N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 376.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1173981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).