N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine

C11H15N5 — CID 103203967

IUPACN'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
SMILESNCCCCNc1nnc2ccccc2n1
InChIInChI=1S/C11H15N5/c12-7-3-4-8-13-11-14-9-5-1-2-6-10(9)15-16-11/h1-2,5-6H,3-4,7-8,12H2,(H,13,14,16)
InChIKeyOAKJJMHPNLSLHO-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.18
Rot. Bonds5

About N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine

N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine (PubChem CID 103203967) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
PubChem CID103203967
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC NameN'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
SMILESNCCCCNc1nnc2ccccc2n1
InChIInChI=1S/C11H15N5/c12-7-3-4-8-13-11-14-9-5-1-2-6-10(9)15-16-11/h1-2,5-6H,3-4,7-8,12H2,(H,13,14,16)
InChIKeyOAKJJMHPNLSLHO-UHFFFAOYSA-N
XLogP1.18
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tirapazamine
CID 135413511
3-Amino-7-methyl-1,2,4-benzotriazine
CID 318595
N-cyclohexyl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 802045
3-Amino-7-bromo-1,2,4-benzotriazine
CID 318160
1,2,4-Benzotriazin-3-amine, 1-oxide
CID 79470
3-Amino-1,2,4-benzotriazine
CID 88336
1-methyl-N-propyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 6621843
1-methyl-N-(3-methylbutyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 22520069
N-phenyltetrazolo[1,5-a]quinoxalin-4-amine
CID 1511413
3-Amino-7-chloro-1,2,4-benzotriazine
CID 95001
N-cyclopentyl-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 899185
1-ethyl-N,N-dimethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 899295

Frequently Asked Questions

What is the IUPAC name of N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine?
The IUPAC name of N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine (CID 103203967) is N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine?
The canonical SMILES for N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine is NCCCCNc1nnc2ccccc2n1.
What is the InChIKey of N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine?
The InChIKey is OAKJJMHPNLSLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c12-7-3-4-8-13-11-14-9-5-1-2-6-10(9)15-16-11/h1-2,5-6H,3-4,7-8,12H2,(H,13,14,16).
What are the key properties of N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine?
N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine has a molecular weight of 217.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine is sourced from PubChem (CID 103203967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).