4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide

C12H16ClN5O2S — CID 138018058

IUPAC4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl
InChIInChI=1S/C12H16ClN5O2S/c1-8-6-9(4-5-10(8)13)21(19,20)14-7-11-15-12(17-16-11)18(2)3/h4-6,14H,7H2,1-3H3,(H,15,16,17)
InChIKeyRNYOTBRYACDQMZ-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.31
Rot. Bonds5

About 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide

4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide (PubChem CID 138018058) has the molecular formula C12H16ClN5O2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide
PubChem CID138018058
Molecular FormulaC12H16ClN5O2S
Molecular Weight329.81 g/mol
Exact Mass329.07
IUPAC Name4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl
InChIInChI=1S/C12H16ClN5O2S/c1-8-6-9(4-5-10(8)13)21(19,20)14-7-11-15-12(17-16-11)18(2)3/h4-6,14H,7H2,1-3H3,(H,15,16,17)
InChIKeyRNYOTBRYACDQMZ-UHFFFAOYSA-N
XLogP1.31
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-1-methyl-2,3-dihydroindole-6-sulfonamide
CID 167967205
3-chloro-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 122253095
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-chlorobenzenesulfonamide
CID 122254003
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
2-[(4-chloro-3-methylphenyl)sulfonylamino]-N-[3-(dimethylamino)propyl]acetamide
CID 112991642
4-chloro-3-methylbenzenesulfonohydrazide
CID 82079936
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylbenzenesulfonamide
CID 113098713
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
CID 154787887
2-[(4-chloro-3-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 112992700

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide (CID 138018058) is 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide?
The InChIKey is RNYOTBRYACDQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S/c1-8-6-9(4-5-10(8)13)21(19,20)14-7-11-15-12(17-16-11)18(2)3/h4-6,14H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide?
4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide has a molecular weight of 329.81 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 138018058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).