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

C13H18N4O3S — CID 106304308

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C13H18N4O3S/c1-2-17-10-14-16-13(17)7-15-21(19,20)9-12-5-3-11(8-18)4-6-12/h3-6,10,15,18H,2,7-9H2,1H3
InChIKeyMJXCPGMLRQLRNX-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.41
Rot. Bonds7

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide (PubChem CID 106304308) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide
PubChem CID106304308
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C13H18N4O3S/c1-2-17-10-14-16-13(17)7-15-21(19,20)9-12-5-3-11(8-18)4-6-12/h3-6,10,15,18H,2,7-9H2,1H3
InChIKeyMJXCPGMLRQLRNX-UHFFFAOYSA-N
XLogP0.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide (CID 106304308) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide is CCn1cnnc1CNS(=O)(=O)Cc1ccc(CO)cc1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide?
The InChIKey is MJXCPGMLRQLRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-2-17-10-14-16-13(17)7-15-21(19,20)9-12-5-3-11(8-18)4-6-12/h3-6,10,15,18H,2,7-9H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(hydroxymethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 106304308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).