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

C13H15FN4O2S — CID 53499925

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)NCc1nnc2n1CCC2
InChIInChI=1S/C13H15FN4O2S/c14-11-5-3-10(4-6-11)9-21(19,20)15-8-13-17-16-12-2-1-7-18(12)13/h3-6,15H,1-2,7-9H2
InChIKeyPHYVFYIASIKGCH-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.98
Rot. Bonds5

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

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 53499925) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
PubChem CID53499925
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)NCc1nnc2n1CCC2
InChIInChI=1S/C13H15FN4O2S/c14-11-5-3-10(4-6-11)9-21(19,20)15-8-13-17-16-12-2-1-7-18(12)13/h3-6,15H,1-2,7-9H2
InChIKeyPHYVFYIASIKGCH-UHFFFAOYSA-N
XLogP0.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133466332
3-[(3-fluorophenyl)sulfonylmethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078774
5-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylsulfamoyl)-2-fluorobenzoic acid
CID 45336204
N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
CID 167880020
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 133466060
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 53499135
3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71898327
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111307106
6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
CID 133382902
1-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]methanesulfonamide
CID 55530270
1-(4-fluorophenyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]methanesulfonamide
CID 55913883

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide (CID 53499925) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)NCc1nnc2n1CCC2.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is PHYVFYIASIKGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c14-11-5-3-10(4-6-11)9-21(19,20)15-8-13-17-16-12-2-1-7-18(12)13/h3-6,15H,1-2,7-9H2.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 310.35 g/mol, XLogP of 0.98, 5 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)-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 53499925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).