N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine

C12H16N4S — CID 103204497

IUPACN-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine
SMILESCSCCC(C)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H16N4S/c1-9(7-8-17-2)13-12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3,(H,13,14,16)
InChIKeyPQEUCCROJIPODQ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.58
Rot. Bonds5

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

N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine (PubChem CID 103204497) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine
PubChem CID103204497
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine
SMILESCSCCC(C)Nc1nnc2ccccc2n1
InChIInChI=1S/C12H16N4S/c1-9(7-8-17-2)13-12-14-10-5-3-4-6-11(10)15-16-12/h3-6,9H,7-8H2,1-2H3,(H,13,14,16)
InChIKeyPQEUCCROJIPODQ-UHFFFAOYSA-N
XLogP2.58
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-chloropropan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103205096
N-(3-methylbutan-2-yl)-1,2,4-benzotriazin-3-amine
CID 103204067
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,2,4-benzotriazin-3-amine
CID 114177630
3-N-(1,2,4-benzotriazin-3-yl)-2-methylbutane-1,3-diamine
CID 103205232
N-hexan-3-yl-1,2,4-benzotriazin-3-amine
CID 103204245
3-N-(1,2,4-benzotriazin-3-yl)-4,4-dimethylpentane-1,3-diamine
CID 106357864
N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine
CID 115875638
N-(4-methylsulfanylbutan-2-yl)isoquinolin-1-amine
CID 113477681
2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile
CID 115637714
N-(2,3-dimethylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204337
N-[1-[4-(aminomethyl)phenyl]ethyl]-1,2,4-benzotriazin-3-amine
CID 103203877
N-[1-(4-aminophenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 103204777

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine (CID 103204497) is N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine is CSCCC(C)Nc1nnc2ccccc2n1.
What is the InChIKey of N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine?
The InChIKey is PQEUCCROJIPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9(7-8-17-2)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-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine?
N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine has a molecular weight of 248.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutan-2-yl)-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 103204497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).