5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine

C14H18Cl2N6O2S — CID 78318171

IUPAC5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C14H18Cl2N6O2S/c1-25(23,24)22-4-2-11(3-5-22)17-13-19-14(21-20-13)18-12-7-9(15)6-10(16)8-12/h6-8,11H,2-5H2,1H3,(H3,17,18,19,20,21)
InChIKeyUNNUMLDLOUZOBM-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.69
Rot. Bonds5

About 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine

5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 78318171) has the molecular formula C14H18Cl2N6O2S and a molecular weight of 405.31 g/mol. Its IUPAC name is 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID78318171
Molecular FormulaC14H18Cl2N6O2S
Molecular Weight405.31 g/mol
Exact Mass404.06
IUPAC Name5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1
InChIInChI=1S/C14H18Cl2N6O2S/c1-25(23,24)22-4-2-11(3-5-22)17-13-19-14(21-20-13)18-12-7-9(15)6-10(16)8-12/h6-8,11H,2-5H2,1H3,(H3,17,18,19,20,21)
InChIKeyUNNUMLDLOUZOBM-UHFFFAOYSA-N
XLogP2.69
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine (CID 78318171) is 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is CS(=O)(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1.
What is the InChIKey of 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is UNNUMLDLOUZOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N6O2S/c1-25(23,24)22-4-2-11(3-5-22)17-13-19-14(21-20-13)18-12-7-9(15)6-10(16)8-12/h6-8,11H,2-5H2,1H3,(H3,17,18,19,20,21).
What are the key properties of 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 405.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dichlorophenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 78318171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).