3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine

C16H18N10O2S2 — CID 55989713

IUPAC3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1cc(C)n(-c2nnc(SCc3nnnn3-c3ccc(S(C)(=O)=O)cc3)n2N)n1
InChIInChI=1S/C16H18N10O2S2/c1-10-8-11(2)25(21-10)15-19-20-16(24(15)17)29-9-14-18-22-23-26(14)12-4-6-13(7-5-12)30(3,27)28/h4-8H,9,17H2,1-3H3
InChIKeySBDRDFMCQBXFJR-UHFFFAOYSA-N
MW446.52 g/mol
LogP0.47
Rot. Bonds6

About 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine

3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 55989713) has the molecular formula C16H18N10O2S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID55989713
Molecular FormulaC16H18N10O2S2
Molecular Weight446.52 g/mol
Exact Mass446.11
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCc1cc(C)n(-c2nnc(SCc3nnnn3-c3ccc(S(C)(=O)=O)cc3)n2N)n1
InChIInChI=1S/C16H18N10O2S2/c1-10-8-11(2)25(21-10)15-19-20-16(24(15)17)29-9-14-18-22-23-26(14)12-4-6-13(7-5-12)30(3,27)28/h4-8H,9,17H2,1-3H3
InChIKeySBDRDFMCQBXFJR-UHFFFAOYSA-N
XLogP0.47
TPSA152.29 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 55989713) is 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Cc1cc(C)n(-c2nnc(SCc3nnnn3-c3ccc(S(C)(=O)=O)cc3)n2N)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is SBDRDFMCQBXFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N10O2S2/c1-10-8-11(2)25(21-10)15-19-20-16(24(15)17)29-9-14-18-22-23-26(14)12-4-6-13(7-5-12)30(3,27)28/h4-8H,9,17H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 446.52 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-5-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 55989713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).