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

C10H11ClN4O2S2 — CID 1474049

IUPAC4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C10H11ClN4O2S2/c1-15-9(13-14-10(15)18)6-12-19(16,17)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3,(H,14,18)
InChIKeyJFSHMQFRGIUDOF-UHFFFAOYSA-N
MW318.81 g/mol
LogP1.61
Rot. Bonds4

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

4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 1474049) has the molecular formula C10H11ClN4O2S2 and a molecular weight of 318.81 g/mol. Its IUPAC name is 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID1474049
Molecular FormulaC10H11ClN4O2S2
Molecular Weight318.81 g/mol
Exact Mass318.00
IUPAC Name4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C10H11ClN4O2S2/c1-15-9(13-14-10(15)18)6-12-19(16,17)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3,(H,14,18)
InChIKeyJFSHMQFRGIUDOF-UHFFFAOYSA-N
XLogP1.61
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56578329
3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56547085
4-chloro-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 53011009
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
4-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440454
N-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]methyl]-4-chlorobenzenesulfonamide
CID 122254003
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 4986676
4-chloro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870210
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56543673
4-chloro-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 122274694
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 56544084

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 1474049) is 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1c(CNS(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is JFSHMQFRGIUDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S2/c1-15-9(13-14-10(15)18)6-12-19(16,17)8-4-2-7(11)3-5-8/h2-5,12H,6H2,1H3,(H,14,18).
What are the key properties of 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 318.81 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1474049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).