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

C16H23N5 — CID 103204756

IUPACN'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine
SMILESc1ccc2nc(NCCNC3CCCCCC3)nnc2c1
InChIInChI=1S/C16H23N5/c1-2-4-8-13(7-3-1)17-11-12-18-16-19-14-9-5-6-10-15(14)20-21-16/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,19,21)
InChIKeyDZNHLYBHKXRAAF-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.75
Rot. Bonds5

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

N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine (PubChem CID 103204756) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine
PubChem CID103204756
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC NameN'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine
SMILESc1ccc2nc(NCCNC3CCCCCC3)nnc2c1
InChIInChI=1S/C16H23N5/c1-2-4-8-13(7-3-1)17-11-12-18-16-19-14-9-5-6-10-15(14)20-21-16/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,19,21)
InChIKeyDZNHLYBHKXRAAF-UHFFFAOYSA-N
XLogP2.75
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.75
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

N-(1,2,4-benzotriazin-3-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 103204297
N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
CID 115306743
N-cycloheptyl-N'-quinolin-2-ylethane-1,2-diamine
CID 115306733
N-cycloheptyl-N'-phenylethane-1,2-diamine
CID 61149751
N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
CID 103203967
N-but-3-enyl-1,2,4-benzotriazin-3-amine
CID 103204487
N-cyclopropyl-N'-pyrimidin-2-ylethane-1,2-diamine
CID 62663057
N-(oxan-3-ylmethyl)-1,2,4-benzotriazin-3-amine
CID 103204139
N-(3-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204068
N-(2-ethylcyclohexyl)-1,2,4-benzotriazin-3-amine
CID 103204177
N-(2-methyl-3-piperidin-1-ylpropyl)-1,2,4-benzotriazin-3-amine
CID 103204138
N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204512

Frequently Asked Questions

What is the IUPAC name of N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine?
The IUPAC name of N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine (CID 103204756) is N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine.
What is the SMILES notation for N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine?
The canonical SMILES for N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine is c1ccc2nc(NCCNC3CCCCCC3)nnc2c1.
What is the InChIKey of N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine?
The InChIKey is DZNHLYBHKXRAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-2-4-8-13(7-3-1)17-11-12-18-16-19-14-9-5-6-10-15(14)20-21-16/h5-6,9-10,13,17H,1-4,7-8,11-12H2,(H,18,19,21).
What are the key properties of N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine?
N'-(1,2,4-benzotriazin-3-yl)-N-cycloheptylethane-1,2-diamine has a molecular weight of 285.39 g/mol, XLogP of 2.75, 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)-N-cycloheptylethane-1,2-diamine is sourced from PubChem (CID 103204756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).