1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine

C23H25N7 — CID 69268139

IUPAC1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2)CC1
InChIInChI=1S/C23H25N7/c1-29-14-11-17(12-15-29)16-6-8-19(9-7-16)26-23-27-22(24)30(28-23)21-20-5-3-2-4-18(20)10-13-25-21/h2-10,13,17H,11-12,14-15H2,1H3,(H3,24,26,27,28)
InChIKeyOORZCMFTYIOAND-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.95
Rot. Bonds4

About 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine

1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 69268139) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID69268139
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCN1CCC(c2ccc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2)CC1
InChIInChI=1S/C23H25N7/c1-29-14-11-17(12-15-29)16-6-8-19(9-7-16)26-23-27-22(24)30(28-23)21-20-5-3-2-4-18(20)10-13-25-21/h2-10,13,17H,11-12,14-15H2,1H3,(H3,24,26,27,28)
InChIKeyOORZCMFTYIOAND-UHFFFAOYSA-N
XLogP3.95
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine (CID 69268139) is 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine is CN1CCC(c2ccc(Nc3nc(N)n(-c4nccc5ccccc45)n3)cc2)CC1.
What is the InChIKey of 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is OORZCMFTYIOAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-29-14-11-17(12-15-29)16-6-8-19(9-7-16)26-23-27-22(24)30(28-23)21-20-5-3-2-4-18(20)10-13-25-21/h2-10,13,17H,11-12,14-15H2,1H3,(H3,24,26,27,28).
What are the key properties of 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine?
1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 399.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69268139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).