3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine

C15H20ClN5O2S — CID 146020298

IUPAC3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(Cl)cc2)nn1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H20ClN5O2S/c16-12-8-6-11(7-9-12)10-18-15-19-14(17)21(20-15)24(22,23)13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H3,17,18,19,20)
InChIKeyXNFMOHHGUZTZBS-UHFFFAOYSA-N
MW369.88 g/mol
LogP2.64
Rot. Bonds5

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

3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine (PubChem CID 146020298) has the molecular formula C15H20ClN5O2S and a molecular weight of 369.88 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine
PubChem CID146020298
Molecular FormulaC15H20ClN5O2S
Molecular Weight369.88 g/mol
Exact Mass369.10
IUPAC Name3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(Cl)cc2)nn1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H20ClN5O2S/c16-12-8-6-11(7-9-12)10-18-15-19-14(17)21(20-15)24(22,23)13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H3,17,18,19,20)
InChIKeyXNFMOHHGUZTZBS-UHFFFAOYSA-N
XLogP2.64
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine (CID 146020298) is 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccc(Cl)cc2)nn1S(=O)(=O)C1CCCCC1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine?
The InChIKey is XNFMOHHGUZTZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2S/c16-12-8-6-11(7-9-12)10-18-15-19-14(17)21(20-15)24(22,23)13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H3,17,18,19,20).
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine?
3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine has a molecular weight of 369.88 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-1-cyclohexylsulfonyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 146020298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).