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

C14H16N6 — CID 102713442

IUPAC3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCCc3ncn[nH]3)ccc(N)c2cn1
InChIInChI=1S/C14H16N6/c1-9-6-10-11(7-17-9)12(15)2-3-13(10)16-5-4-14-18-8-19-20-14/h2-3,6-8,16H,4-5,15H2,1H3,(H,18,19,20)
InChIKeyONFGMQQQRDDWAA-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.90
Rot. Bonds4

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

3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine (PubChem CID 102713442) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
PubChem CID102713442
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
SMILESCc1cc2c(NCCc3ncn[nH]3)ccc(N)c2cn1
InChIInChI=1S/C14H16N6/c1-9-6-10-11(7-17-9)12(15)2-3-13(10)16-5-4-14-18-8-19-20-14/h2-3,6-8,16H,4-5,15H2,1H3,(H,18,19,20)
InChIKeyONFGMQQQRDDWAA-UHFFFAOYSA-N
XLogP1.90
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
5-methoxy-2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-4-amine
CID 106660544
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2,4-triamine
CID 106750886
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215
8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
CID 103138436
3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 102713713
3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
CID 102712947
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 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine (CID 102713442) is 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine is Cc1cc2c(NCCc3ncn[nH]3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine?
The InChIKey is ONFGMQQQRDDWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-9-6-10-11(7-17-9)12(15)2-3-13(10)16-5-4-14-18-8-19-20-14/h2-3,6-8,16H,4-5,15H2,1H3,(H,18,19,20).
What are the key properties of 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine?
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine has a molecular weight of 268.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 102713442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).