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

C12H17N5 — CID 103205234

IUPAC1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine
SMILESCCC(N)CCNc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5/c1-2-9(13)7-8-14-12-15-10-5-3-4-6-11(10)16-17-12/h3-6,9H,2,7-8,13H2,1H3,(H,14,15,17)
InChIKeyZPFIYJGUKSEMQF-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.56
Rot. Bonds5

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

1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine (PubChem CID 103205234) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine.

Molecular Properties

Compound Name1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine
PubChem CID103205234
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine
SMILESCCC(N)CCNc1nnc2ccccc2n1
InChIInChI=1S/C12H17N5/c1-2-9(13)7-8-14-12-15-10-5-3-4-6-11(10)16-17-12/h3-6,9H,2,7-8,13H2,1H3,(H,14,15,17)
InChIKeyZPFIYJGUKSEMQF-UHFFFAOYSA-N
XLogP1.56
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylsulfinylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204512
N-(1,2,4-benzotriazin-3-yl)-2-ethylbutane-1,4-diamine
CID 103205220
N'-(1,2,4-benzotriazin-3-yl)butane-1,4-diamine
CID 103203967
N-(2-chloro-3-ethylpentyl)-1,2,4-benzotriazin-3-amine
CID 106286752
N-(3-methoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204068
N-hexan-3-yl-1,2,4-benzotriazin-3-amine
CID 103204245
N-[(2-ethylphenyl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204340
N-(2,3-dimethylbutyl)-1,2,4-benzotriazin-3-amine
CID 103204337
N-but-3-enyl-1,2,4-benzotriazin-3-amine
CID 103204487
N-(1,2,4-benzotriazin-3-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048642
3-N-(1,2,4-benzotriazin-3-yl)-3-methylbutane-1,3-diamine
CID 103205235
N-(2-ethoxypropyl)-1,2,4-benzotriazin-3-amine
CID 103204496

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine?
The IUPAC name of 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine (CID 103205234) is 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine.
What is the SMILES notation for 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine?
The canonical SMILES for 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine is CCC(N)CCNc1nnc2ccccc2n1.
What is the InChIKey of 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine?
The InChIKey is ZPFIYJGUKSEMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-2-9(13)7-8-14-12-15-10-5-3-4-6-11(10)16-17-12/h3-6,9H,2,7-8,13H2,1H3,(H,14,15,17).
What are the key properties of 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine?
1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,2,4-benzotriazin-3-yl)pentane-1,3-diamine is sourced from PubChem (CID 103205234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).