3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine

C14H11Cl2N5OS — CID 77105199

IUPAC3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(S(=O)c3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5OS/c15-10-6-8(18-14-19-13(17)20-21-14)7-11(16)12(10)23(22)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20,21)
InChIKeySMRSCVRQXJOUEO-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.60
Rot. Bonds4

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

3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 77105199) has the molecular formula C14H11Cl2N5OS and a molecular weight of 368.25 g/mol. Its IUPAC name is 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID77105199
Molecular FormulaC14H11Cl2N5OS
Molecular Weight368.25 g/mol
Exact Mass367.01
IUPAC Name3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(S(=O)c3ccccc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H11Cl2N5OS/c15-10-6-8(18-14-19-13(17)20-21-14)7-11(16)12(10)23(22)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20,21)
InChIKeySMRSCVRQXJOUEO-UHFFFAOYSA-N
XLogP3.60
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine (CID 77105199) is 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(S(=O)c3ccccc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is SMRSCVRQXJOUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5OS/c15-10-6-8(18-14-19-13(17)20-21-14)7-11(16)12(10)23(22)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20,21).
What are the key properties of 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 368.25 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 77105199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).