8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine

C14H16N6 — CID 103138436

IUPAC8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
SMILESNc1ccc(NCCCc2ncn[nH]2)c2cnccc12
InChIInChI=1S/C14H16N6/c15-12-3-4-13(11-8-16-7-5-10(11)12)17-6-1-2-14-18-9-19-20-14/h3-5,7-9,17H,1-2,6,15H2,(H,18,19,20)
InChIKeyDHYVOUCSSNKXRS-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.98
Rot. Bonds5

About 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine

8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine (PubChem CID 103138436) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
PubChem CID103138436
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
SMILESNc1ccc(NCCCc2ncn[nH]2)c2cnccc12
InChIInChI=1S/C14H16N6/c15-12-3-4-13(11-8-16-7-5-10(11)12)17-6-1-2-14-18-9-19-20-14/h3-5,7-9,17H,1-2,6,15H2,(H,18,19,20)
InChIKeyDHYVOUCSSNKXRS-UHFFFAOYSA-N
XLogP1.98
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-N-[3-(1H-imidazol-2-yl)propyl]isoquinoline-5,8-diamine
CID 103139262
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
CID 103137417
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
8-N-(3-cyclopropylpropyl)isoquinoline-5,8-diamine
CID 103139301
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
8-N-(2-methylsulfanylethyl)isoquinoline-5,8-diamine
CID 103138347
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
3-amino-6-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridine-2-carbonitrile
CID 103468558
4-hydrazinyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-sulfonamide
CID 64531197
3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine
CID 102984527
4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-4,8-diamine
CID 83060979

Frequently Asked Questions

What is the IUPAC name of 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine?
The IUPAC name of 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine (CID 103138436) is 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine is Nc1ccc(NCCCc2ncn[nH]2)c2cnccc12.
What is the InChIKey of 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine?
The InChIKey is DHYVOUCSSNKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c15-12-3-4-13(11-8-16-7-5-10(11)12)17-6-1-2-14-18-9-19-20-14/h3-5,7-9,17H,1-2,6,15H2,(H,18,19,20).
What are the key properties of 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine?
8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine has a molecular weight of 268.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 103138436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).