N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine

C12H16N4OS — CID 103204512

IUPACN-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine
SMILESCC(CCNc1nnc2ccccc2n1)S(C)=O
InChIInChI=1S/C12H16N4OS/c1-9(18(2)17)7-8-13-12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3,(H,13,14,16)
InChIKeyIENVWXGLINQYBB-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.59
Rot. Bonds5

About N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine

N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine (PubChem CID 103204512) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine
PubChem CID103204512
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC NameN-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine
SMILESCC(CCNc1nnc2ccccc2n1)S(C)=O
InChIInChI=1S/C12H16N4OS/c1-9(18(2)17)7-8-13-12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3,(H,13,14,16)
InChIKeyIENVWXGLINQYBB-UHFFFAOYSA-N
XLogP1.59
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine
CID 103205234
4,6-dimethyl-N-(3-methylsulfinylbutyl)pyrimidin-2-amine
CID 115715766
N-(3-methylsulfinylbutyl)-2,1-benzothiazol-3-amine
CID 115715757
3-(1,2,4-benzotriazin-3-ylamino)-N,N-dimethylpropanamide
CID 103204116
N-(2,3-dimethylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204337
N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048642
methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
CID 103204118
N-(2-phenylpropyl)-1,2,4-benzotriazin-3-amine
CID 103204477
N-(3-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204068
5-chloro-N-(3-methylsulfinylbutyl)pyrimidin-2-amine
CID 115715718
N-(2-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204553
N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]methanesulfonamide
CID 106337308

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine (CID 103204512) is N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine is CC(CCNc1nnc2ccccc2n1)S(C)=O.
What is the InChIKey of N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine?
The InChIKey is IENVWXGLINQYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-9(18(2)17)7-8-13-12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3,(H,13,14,16).
What are the key properties of N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine?
N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine has a molecular weight of 264.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103204512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).