1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide

C13H19N5O2S — CID 62117160

IUPAC1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)Cc1ccc(CN)cc1)c1nncn1C
InChIInChI=1S/C13H19N5O2S/c1-10(13-16-15-9-18(13)2)17-21(19,20)8-12-5-3-11(7-14)4-6-12/h3-6,9-10,17H,7-8,14H2,1-2H3
InChIKeyRSYFYZRLVNSROX-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.45
Rot. Bonds6

About 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide

1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide (PubChem CID 62117160) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
PubChem CID62117160
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
SMILESCC(NS(=O)(=O)Cc1ccc(CN)cc1)c1nncn1C
InChIInChI=1S/C13H19N5O2S/c1-10(13-16-15-9-18(13)2)17-21(19,20)8-12-5-3-11(7-14)4-6-12/h3-6,9-10,17H,7-8,14H2,1-2H3
InChIKeyRSYFYZRLVNSROX-UHFFFAOYSA-N
XLogP0.45
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide (CID 62117160) is 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide is CC(NS(=O)(=O)Cc1ccc(CN)cc1)c1nncn1C.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
The InChIKey is RSYFYZRLVNSROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-10(13-16-15-9-18(13)2)17-21(19,20)8-12-5-3-11(7-14)4-6-12/h3-6,9-10,17H,7-8,14H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 62117160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).