N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide

C17H21N7O3S2 — CID 108810960

IUPACN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2cnn(C)c2N(C)S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H21N7O3S2/c1-5-28-17-20-16(21-22-17)19-14(25)13-10-18-23(3)15(13)24(4)29(26,27)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3,(H2,19,20,21,22,25)
InChIKeySWDYAPKQLUWLPQ-UHFFFAOYSA-N
MW435.54 g/mol
LogP2.04
Rot. Bonds7

About N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide (PubChem CID 108810960) has the molecular formula C17H21N7O3S2 and a molecular weight of 435.54 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
PubChem CID108810960
Molecular FormulaC17H21N7O3S2
Molecular Weight435.54 g/mol
Exact Mass435.11
IUPAC NameN-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2cnn(C)c2N(C)S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H21N7O3S2/c1-5-28-17-20-16(21-22-17)19-14(25)13-10-18-23(3)15(13)24(4)29(26,27)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3,(H2,19,20,21,22,25)
InChIKeySWDYAPKQLUWLPQ-UHFFFAOYSA-N
XLogP2.04
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide with MolForge

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Related Compounds

ethyl 1-methyl-5-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]pyrazole-4-carboxylate
CID 108802199
N-(2,3-dichlorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789206
N-(2-methoxyethyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789220
propyl 4-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
CID 108802167
N-benzhydryl-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789235
N-(2-chloro-3-pyridinyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789287
N-[(2-chlorophenyl)methyl]-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789226
2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid
CID 108802205
N-(3H-benzimidazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802237
N-(3-chloro-4-fluorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802110
1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 108802223
N-(3-cyano-4,5-dimethylfuran-2-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802173

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
The IUPAC name of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide (CID 108810960) is N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
The canonical SMILES for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide is CCSc1n[nH]c(NC(=O)c2cnn(C)c2N(C)S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
The InChIKey is SWDYAPKQLUWLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S2/c1-5-28-17-20-16(21-22-17)19-14(25)13-10-18-23(3)15(13)24(4)29(26,27)12-8-6-11(2)7-9-12/h6-10H,5H2,1-4H3,(H2,19,20,21,22,25).
What are the key properties of N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide?
N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide is sourced from PubChem (CID 108810960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).