N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide

C18H17N5O2S2 — CID 653981

IUPACN-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC#N)n3C)cc2)cc1
InChIInChI=1S/C18H17N5O2S2/c1-13-3-9-16(10-4-13)27(24,25)22-15-7-5-14(6-8-15)17-20-21-18(23(17)2)26-12-11-19/h3-10,22H,12H2,1-2H3
InChIKeyORPXEQOZVCQUKK-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.21
Rot. Bonds6

About N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide

N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 653981) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID653981
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC#N)n3C)cc2)cc1
InChIInChI=1S/C18H17N5O2S2/c1-13-3-9-16(10-4-13)27(24,25)22-15-7-5-14(6-8-15)17-20-21-18(23(17)2)26-12-11-19/h3-10,22H,12H2,1-2H3
InChIKeyORPXEQOZVCQUKK-UHFFFAOYSA-N
XLogP3.21
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
CID 73056744
2-{4-(2,4-Dimethyl-phenyl)-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1431538
2-{4-Phenyl-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154699
N,N-diethyl-3-[5-(ethylthio)-4-(phenylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2547678
3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547683
N-[4-(aminosulfonyl)phenyl]-2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2229104
4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]aniline
CID 839696
1-[4-(5-Benzylsulfanyl-4-ethyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-piperidine
CID 653852
2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-(4-methylphenyl)acetamide
CID 654936
3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 3000155
Methyl 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1150481
3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2450464

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide (CID 653981) is N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC#N)n3C)cc2)cc1.
What is the InChIKey of N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is ORPXEQOZVCQUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-13-3-9-16(10-4-13)27(24,25)22-15-7-5-14(6-8-15)17-20-21-18(23(17)2)26-12-11-19/h3-10,22H,12H2,1-2H3.
What are the key properties of N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 399.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(cyanomethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 653981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).