1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine

C12H16ClN5O2S — CID 3307856

IUPAC1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H16ClN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3
InChIKeyCGKUPUWKVNVRST-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.30
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine

1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine (PubChem CID 3307856) has the molecular formula C12H16ClN5O2S and a molecular weight of 329.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
PubChem CID3307856
Molecular FormulaC12H16ClN5O2S
Molecular Weight329.81 g/mol
Exact Mass329.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H16ClN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3
InChIKeyCGKUPUWKVNVRST-UHFFFAOYSA-N
XLogP1.30
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine (CID 3307856) is 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine is CN(C)c1nc(N(C)C)n(S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
The InChIKey is CGKUPUWKVNVRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2S/c1-16(2)11-14-12(17(3)4)18(15-11)21(19,20)10-7-5-9(13)6-8-10/h5-8H,1-4H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine?
1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine has a molecular weight of 329.81 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-N,3-N,5-N,5-N-tetramethyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 3307856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).