6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C13H15N5 — CID 3231156

IUPAC6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESC#CCNc1c2c(nc3ncnn13)CC(C)CC2
InChIInChI=1S/C13H15N5/c1-3-6-14-12-10-5-4-9(2)7-11(10)17-13-15-8-16-18(12)13/h1,8-9,14H,4-7H2,2H3
InChIKeyZMXMYXKICFIOOQ-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.29
Rot. Bonds2

About 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 3231156) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound Name6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID3231156
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESC#CCNc1c2c(nc3ncnn13)CC(C)CC2
InChIInChI=1S/C13H15N5/c1-3-6-14-12-10-5-4-9(2)7-11(10)17-13-15-8-16-18(12)13/h1,8-9,14H,4-7H2,2H3
InChIKeyZMXMYXKICFIOOQ-UHFFFAOYSA-N
XLogP1.29
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 3231156) is 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is C#CCNc1c2c(nc3ncnn13)CC(C)CC2.
What is the InChIKey of 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is ZMXMYXKICFIOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-3-6-14-12-10-5-4-9(2)7-11(10)17-13-15-8-16-18(12)13/h1,8-9,14H,4-7H2,2H3.
What are the key properties of 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 241.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 3231156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).