N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine

C13H14N6 — CID 64532036

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine
SMILESc1ccc2c(NCCCc3ncn[nH]3)nncc2c1
InChIInChI=1S/C13H14N6/c1-2-5-11-10(4-1)8-16-19-13(11)14-7-3-6-12-15-9-17-18-12/h1-2,4-5,8-9H,3,6-7H2,(H,14,19)(H,15,17,18)
InChIKeyBFIYXNLGGJPRQJ-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.79
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine

N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine (PubChem CID 64532036) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine
PubChem CID64532036
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine
SMILESc1ccc2c(NCCCc3ncn[nH]3)nncc2c1
InChIInChI=1S/C13H14N6/c1-2-5-11-10(4-1)8-16-19-13(11)14-7-3-6-12-15-9-17-18-12/h1-2,4-5,8-9H,3,6-7H2,(H,14,19)(H,15,17,18)
InChIKeyBFIYXNLGGJPRQJ-UHFFFAOYSA-N
XLogP1.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine (CID 64532036) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine is c1ccc2c(NCCCc3ncn[nH]3)nncc2c1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine?
The InChIKey is BFIYXNLGGJPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-2-5-11-10(4-1)8-16-19-13(11)14-7-3-6-12-15-9-17-18-12/h1-2,4-5,8-9H,3,6-7H2,(H,14,19)(H,15,17,18).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine has a molecular weight of 254.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]phthalazin-1-amine is sourced from PubChem (CID 64532036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).