N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide

C10H18N6O3S — CID 112530393

IUPACN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
SMILESCN1CCN(C(=O)Cn2ncc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C10H18N6O3S/c1-14-3-5-15(6-4-14)10(17)8-16-11-7-9(12-16)13-20(2,18)19/h7H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyCRWMMVBOSLKDLY-UHFFFAOYSA-N
MW302.36 g/mol
LogP-1.58
Rot. Bonds4

About N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide

N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide (PubChem CID 112530393) has the molecular formula C10H18N6O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
PubChem CID112530393
Molecular FormulaC10H18N6O3S
Molecular Weight302.36 g/mol
Exact Mass302.12
IUPAC NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide
SMILESCN1CCN(C(=O)Cn2ncc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C10H18N6O3S/c1-14-3-5-15(6-4-14)10(17)8-16-11-7-9(12-16)13-20(2,18)19/h7H,3-6,8H2,1-2H3,(H,12,13)
InChIKeyCRWMMVBOSLKDLY-UHFFFAOYSA-N
XLogP-1.58
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
The IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide (CID 112530393) is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide is CN1CCN(C(=O)Cn2ncc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
The InChIKey is CRWMMVBOSLKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O3S/c1-14-3-5-15(6-4-14)10(17)8-16-11-7-9(12-16)13-20(2,18)19/h7H,3-6,8H2,1-2H3,(H,12,13).
What are the key properties of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide?
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide has a molecular weight of 302.36 g/mol, XLogP of -1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]triazol-4-yl]methanesulfonamide is sourced from PubChem (CID 112530393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).