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

C14H11Cl2N5OS — CID 86730815

IUPAC1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(S(=O)c3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C14H11Cl2N5OS/c15-10-6-8(21-14(18)19-13(17)20-21)7-11(16)12(10)23(22)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20)
InChIKeyIJFINBMYSRSMMS-UHFFFAOYSA-N
MW368.25 g/mol
LogP2.91
Rot. Bonds3

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

1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 86730815) has the molecular formula C14H11Cl2N5OS and a molecular weight of 368.25 g/mol. Its IUPAC name is 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
PubChem CID86730815
Molecular FormulaC14H11Cl2N5OS
Molecular Weight368.25 g/mol
Exact Mass367.01
IUPAC Name1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(S(=O)c3ccccc3)c(Cl)c2)n1
InChIInChI=1S/C14H11Cl2N5OS/c15-10-6-8(21-14(18)19-13(17)20-21)7-11(16)12(10)23(22)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20)
InChIKeyIJFINBMYSRSMMS-UHFFFAOYSA-N
XLogP2.91
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine (CID 86730815) is 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2cc(Cl)c(S(=O)c3ccccc3)c(Cl)c2)n1.
What is the InChIKey of 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is IJFINBMYSRSMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5OS/c15-10-6-8(21-14(18)19-13(17)20-21)7-11(16)12(10)23(22)9-4-2-1-3-5-9/h1-7H,(H4,17,18,19,20).
What are the key properties of 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine?
1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 368.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfinyl)-3,5-dichlorophenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 86730815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).