N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide

C15H20N4O2S — CID 53499135

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2nnc3n2CCC3)c(C)c1
InChIInChI=1S/C15H20N4O2S/c1-10-7-11(2)15(12(3)8-10)22(20,21)16-9-14-18-17-13-5-4-6-19(13)14/h7-8,16H,4-6,9H2,1-3H3
InChIKeyBADPFQCTECSIEY-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.63
Rot. Bonds4

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 53499135) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID53499135
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2nnc3n2CCC3)c(C)c1
InChIInChI=1S/C15H20N4O2S/c1-10-7-11(2)15(12(3)8-10)22(20,21)16-9-14-18-17-13-5-4-6-19(13)14/h7-8,16H,4-6,9H2,1-3H3
InChIKeyBADPFQCTECSIEY-UHFFFAOYSA-N
XLogP1.63
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24676669
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
CID 45336204
4-chloro-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbenzenesulfonamide
CID 51080463
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883
2,4,6-trimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 86978007
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
CID 53499925
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 8025540
3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71898327
5,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridazin-3-amine
CID 133488550
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)quinoline-8-sulfonamide
CID 99802354
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide (CID 53499135) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCc2nnc3n2CCC3)c(C)c1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BADPFQCTECSIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-10-7-11(2)15(12(3)8-10)22(20,21)16-9-14-18-17-13-5-4-6-19(13)14/h7-8,16H,4-6,9H2,1-3H3.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 320.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 53499135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).