N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide

C11H15N5O2S — CID 106337308

IUPACN-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nnc2ccccc2n1
InChIInChI=1S/C11H15N5O2S/c1-19(17,18)13-8-4-7-12-11-14-9-5-2-3-6-10(9)15-16-11/h2-3,5-6,13H,4,7-8H2,1H3,(H,12,14,16)
InChIKeyRBJVUPZVYKIPLP-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.38
Rot. Bonds6

About N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide

N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide (PubChem CID 106337308) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide
PubChem CID106337308
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC NameN-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nnc2ccccc2n1
InChIInChI=1S/C11H15N5O2S/c1-19(17,18)13-8-4-7-12-11-14-9-5-2-3-6-10(9)15-16-11/h2-3,5-6,13H,4,7-8H2,1H3,(H,12,14,16)
InChIKeyRBJVUPZVYKIPLP-UHFFFAOYSA-N
XLogP0.38
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204068
N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
CID 103203967
N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048642
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
CID 113232085
methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
CID 103204118
N-[(2-ethylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204340
N-but-3-enyl-1,2,4-benzotriazin-3-amine
CID 103204487
1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine
CID 103205234
N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204512
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
CID 106339028
N-[3-[[2-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332352
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
CID 106342754

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide (CID 106337308) is N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1nnc2ccccc2n1.
What is the InChIKey of N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide?
The InChIKey is RBJVUPZVYKIPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-19(17,18)13-8-4-7-12-11-14-9-5-2-3-6-10(9)15-16-11/h2-3,5-6,13H,4,7-8H2,1H3,(H,12,14,16).
What are the key properties of N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide?
N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide is sourced from PubChem (CID 106337308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).