N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C14H13N5O2 — CID 106537761

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCn1cnnc1CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C14H13N5O2/c1-19-7-17-18-13(19)6-16-14-10-5-12-11(20-8-21-12)4-9(10)2-3-15-14/h2-5,7H,6,8H2,1H3,(H,15,16)
InChIKeyUSSDJQUQADZDTR-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.70
Rot. Bonds3

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 106537761) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID106537761
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCn1cnnc1CNc1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C14H13N5O2/c1-19-7-17-18-13(19)6-16-14-10-5-12-11(20-8-21-12)4-9(10)2-3-15-14/h2-5,7H,6,8H2,1H3,(H,15,16)
InChIKeyUSSDJQUQADZDTR-UHFFFAOYSA-N
XLogP1.70
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine with MolForge

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Related Compounds

N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357
N-(1,2-oxazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539182
N-but-2-ynyl-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539479
N-(1,2,4-oxadiazol-3-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106403235
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537827
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537932
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)propane-1,3-diamine
CID 82571318
2-([1,3]dioxolo[4,5-g]isoquinolin-5-ylamino)acetic acid
CID 82571312
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinolin-1-amine
CID 106537763
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methylpropane-1,3-diamine
CID 106543385
N-(2-chloroprop-2-enyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106539486
N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106538781

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 106537761) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is Cn1cnnc1CNc1nccc2cc3c(cc12)OCO3.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is USSDJQUQADZDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-19-7-17-18-13(19)6-16-14-10-5-12-11(20-8-21-12)4-9(10)2-3-15-14/h2-5,7H,6,8H2,1H3,(H,15,16).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 283.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 106537761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).