2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide

C18H17N5O2S2 — CID 4904359

IUPAC2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
SMILESCSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(N)(=O)=O)c3)nn12
InChIInChI=1S/C18H17N5O2S2/c1-11-7-8-12(9-15(11)27(19,24)25)17-13-5-3-4-6-14(13)18-21-20-16(10-26-2)23(18)22-17/h3-9H,10H2,1-2H3,(H2,19,24,25)
InChIKeyLGGWZMCKZORXKL-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.76
Rot. Bonds4

About 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide

2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide (PubChem CID 4904359) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
PubChem CID4904359
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide
SMILESCSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(N)(=O)=O)c3)nn12
InChIInChI=1S/C18H17N5O2S2/c1-11-7-8-12(9-15(11)27(19,24)25)17-13-5-3-4-6-14(13)18-21-20-16(10-26-2)23(18)22-17/h3-9H,10H2,1-2H3,(H2,19,24,25)
InChIKeyLGGWZMCKZORXKL-UHFFFAOYSA-N
XLogP2.76
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide (CID 4904359) is 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide is CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(N)(=O)=O)c3)nn12.
What is the InChIKey of 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
The InChIKey is LGGWZMCKZORXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-11-7-8-12(9-15(11)27(19,24)25)17-13-5-3-4-6-14(13)18-21-20-16(10-26-2)23(18)22-17/h3-9H,10H2,1-2H3,(H2,19,24,25).
What are the key properties of 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide?
2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide has a molecular weight of 399.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 4904359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).