N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine

C9H8Cl2N4O2S — CID 86298261

IUPACN-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)c1nc(Nc2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C9H8Cl2N4O2S/c1-18(16,17)9-13-8(14-15-9)12-7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyHRWWOLQTLKHIMS-UHFFFAOYSA-N
MW307.16 g/mol
LogP2.26
Rot. Bonds3

About N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine

N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine (PubChem CID 86298261) has the molecular formula C9H8Cl2N4O2S and a molecular weight of 307.16 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine
PubChem CID86298261
Molecular FormulaC9H8Cl2N4O2S
Molecular Weight307.16 g/mol
Exact Mass305.97
IUPAC NameN-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine
SMILESCS(=O)(=O)c1nc(Nc2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C9H8Cl2N4O2S/c1-18(16,17)9-13-8(14-15-9)12-7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyHRWWOLQTLKHIMS-UHFFFAOYSA-N
XLogP2.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine (CID 86298261) is N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine is CS(=O)(=O)c1nc(Nc2cc(Cl)cc(Cl)c2)n[nH]1.
What is the InChIKey of N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine?
The InChIKey is HRWWOLQTLKHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4O2S/c1-18(16,17)9-13-8(14-15-9)12-7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine?
N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine has a molecular weight of 307.16 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-5-methylsulfonyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 86298261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).