4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine

C30H29ClN8O4S2 — CID 162154237

IUPAC4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1.Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H14N4O2S.C8H8N4.C7H7ClO2S/c1-11-7-9-13(10-8-11)22(20,21)19-15-16-14(17-18-15)12-5-3-2-4-6-12;9-8-10-7(11-12-8)6-4-2-1-3-5-6;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3,(H2,16,17,18,19);1-5H,(H3,9,10,11,12);2-5H,1H3
InChIKeyZLPOAJWRKUDSIU-UHFFFAOYSA-N
MW665.20 g/mol
LogP5.56
Rot. Bonds6

About 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine

4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine (PubChem CID 162154237) has the molecular formula C30H29ClN8O4S2 and a molecular weight of 665.20 g/mol. Its IUPAC name is 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine
PubChem CID162154237
Molecular FormulaC30H29ClN8O4S2
Molecular Weight665.20 g/mol
Exact Mass664.14
IUPAC Name4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine
SMILESCc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1.Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H14N4O2S.C8H8N4.C7H7ClO2S/c1-11-7-9-13(10-8-11)22(20,21)19-15-16-14(17-18-15)12-5-3-2-4-6-12;9-8-10-7(11-12-8)6-4-2-1-3-5-6;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3,(H2,16,17,18,19);1-5H,(H3,9,10,11,12);2-5H,1H3
InChIKeyZLPOAJWRKUDSIU-UHFFFAOYSA-N
XLogP5.56
TPSA189.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.20
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

N-(4-amino-6-chloro-1,3,5-triazin-2-yl)-4-methylbenzenesulfonamide
CID 110190709
methyl 3-[(4-methylphenyl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylate
CID 25040669
N-(4-amino-3-methylquinolin-2-yl)-4-methylbenzenesulfonamide
CID 141482671
4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine
CID 161241126
N-[4-(4-methylphenoxy)-6-phenylpyrimidin-2-yl]benzenesulfonamide
CID 170392795
N-methylaniline;4-methylbenzenesulfonyl chloride
CID 175068196
N-[4-amino-5-(1H-benzimidazol-2-yl)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 139233189
N-(5-phenyl-1H-1,2,4-triazol-3-yl)hydroxylamine
CID 50915409
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 52669079
N-[6-(benzylamino)pyridazin-3-yl]-4-methylbenzenesulfonamide
CID 16942022
2-chloro-4-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028876
N-[4-amino-3-(4-ethylphenyl)quinolin-2-yl]-4-methylbenzenesulfonamide
CID 141482670

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine (CID 162154237) is 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine is Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1.Nc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine?
The InChIKey is ZLPOAJWRKUDSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S.C8H8N4.C7H7ClO2S/c1-11-7-9-13(10-8-11)22(20,21)19-15-16-14(17-18-15)12-5-3-2-4-6-12;9-8-10-7(11-12-8)6-4-2-1-3-5-6;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3,(H2,16,17,18,19);1-5H,(H3,9,10,11,12);2-5H,1H3.
What are the key properties of 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine?
4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine has a molecular weight of 665.20 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 162154237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).