3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine

C14H12ClN5O2S — CID 90303833

IUPAC3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(Cl)c2S(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C14H12ClN5O2S/c15-10-7-4-8-11(17-14-18-13(16)19-20-14)12(10)23(21,22)9-5-2-1-3-6-9/h1-8H,(H4,16,17,18,19,20)
InChIKeyYBJOMSVRVSUYEW-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.62
Rot. Bonds4

About 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 90303833) has the molecular formula C14H12ClN5O2S and a molecular weight of 349.80 g/mol. Its IUPAC name is 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID90303833
Molecular FormulaC14H12ClN5O2S
Molecular Weight349.80 g/mol
Exact Mass349.04
IUPAC Name3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cccc(Cl)c2S(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C14H12ClN5O2S/c15-10-7-4-8-11(17-14-18-13(16)19-20-14)12(10)23(21,22)9-5-2-1-3-6-9/h1-8H,(H4,16,17,18,19,20)
InChIKeyYBJOMSVRVSUYEW-UHFFFAOYSA-N
XLogP2.62
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632485
3-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72715651
3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine
CID 77105005
N3-(3,5-dichloro-4-(4-(trifluoromethyl)phenylsulfinyl)phenyl)-1H-1,2,4-triazole-3,5-diamine
CID 77105006
3-N-[4-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine
CID 77105000
N*3*-(4-Benzenesulfinyl-3,5-dichloro-phenyl)-1H-[1,2,4]triazole-3,5-diamine
CID 77105199
N3-(3,5-dichloro-4-(phenylthio)phenyl)-1H-1,2,4-triazole-3,5-diamine
CID 77105200
3-N-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 77105202
3-N-(3-chloro-4-phenylsulfanylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 77105203
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]sulfonylbenzonitrile
CID 77105378
1-[4-(Benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
CID 86730815
1-[4-(Benzenesulfonyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
CID 86730816

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine (CID 90303833) is 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cccc(Cl)c2S(=O)(=O)c2ccccc2)n[nH]1.
What is the InChIKey of 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YBJOMSVRVSUYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S/c15-10-7-4-8-11(17-14-18-13(16)19-20-14)12(10)23(21,22)9-5-2-1-3-6-9/h1-8H,(H4,16,17,18,19,20).
What are the key properties of 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 349.80 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(benzenesulfonyl)-3-chlorophenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90303833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).