1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine

C15H20N6 — CID 66694890

IUPAC1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc3c(c2)CN(CC2CC2)CC3)n1
InChIInChI=1S/C15H20N6/c16-14-18-15(17)21(19-14)13-4-3-11-5-6-20(8-10-1-2-10)9-12(11)7-13/h3-4,7,10H,1-2,5-6,8-9H2,(H4,16,17,18,19)
InChIKeyIRXKHWJINXYIPD-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.20
Rot. Bonds3

About 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine

1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 66694890) has the molecular formula C15H20N6 and a molecular weight of 284.37 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine
PubChem CID66694890
Molecular FormulaC15H20N6
Molecular Weight284.37 g/mol
Exact Mass284.17
IUPAC Name1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc3c(c2)CN(CC2CC2)CC3)n1
InChIInChI=1S/C15H20N6/c16-14-18-15(17)21(19-14)13-4-3-11-5-6-20(8-10-1-2-10)9-12(11)7-13/h3-4,7,10H,1-2,5-6,8-9H2,(H4,16,17,18,19)
InChIKeyIRXKHWJINXYIPD-UHFFFAOYSA-N
XLogP1.20
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine (CID 66694890) is 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc3c(c2)CN(CC2CC2)CC3)n1.
What is the InChIKey of 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is IRXKHWJINXYIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6/c16-14-18-15(17)21(19-14)13-4-3-11-5-6-20(8-10-1-2-10)9-12(11)7-13/h3-4,7,10H,1-2,5-6,8-9H2,(H4,16,17,18,19).
What are the key properties of 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine?
1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 284.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66694890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).