4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C12H16ClN5O2S — CID 106013274

IUPAC4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1Cl
InChIInChI=1S/C12H16ClN5O2S/c1-2-14-6-9-5-10(3-4-11(9)13)21(19,20)17-7-12-15-8-16-18-12/h3-5,8,14,17H,2,6-7H2,1H3,(H,15,16,18)
InChIKeyJDWRXFCOVHUKLX-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.05
Rot. Bonds7

About 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106013274) has the molecular formula C12H16ClN5O2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106013274
Molecular FormulaC12H16ClN5O2S
Molecular Weight329.81 g/mol
Exact Mass329.07
IUPAC Name4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1Cl
InChIInChI=1S/C12H16ClN5O2S/c1-2-14-6-9-5-10(3-4-11(9)13)21(19,20)17-7-12-15-8-16-18-12/h3-5,8,14,17H,2,6-7H2,1H3,(H,15,16,18)
InChIKeyJDWRXFCOVHUKLX-UHFFFAOYSA-N
XLogP1.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328
4-chloro-N-[2-(dimethylamino)propyl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106017229
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
3-propanoyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61253931
N-[4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)phenyl]acetamide
CID 60983716
2-bromo-5-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-3-sulfonamide
CID 106013304
4-(ethylaminomethyl)-2-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013479
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
2-chloro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013219
4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106013274) is 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CCNCc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is JDWRXFCOVHUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S/c1-2-14-6-9-5-10(3-4-11(9)13)21(19,20)17-7-12-15-8-16-18-12/h3-5,8,14,17H,2,6-7H2,1H3,(H,15,16,18).
What are the key properties of 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 329.81 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106013274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).