N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine

C11H12N6 — CID 3231395

IUPACN-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine
SMILESC#CCNc1c2c(nc3nnnn13)CCCC2
InChIInChI=1S/C11H12N6/c1-2-7-12-10-8-5-3-4-6-9(8)13-11-14-15-16-17(10)11/h1,12H,3-7H2
InChIKeyXWFWFCARCCQLSU-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.44
Rot. Bonds2

About N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine

N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine (PubChem CID 3231395) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound NameN-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine
PubChem CID3231395
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC NameN-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine
SMILESC#CCNc1c2c(nc3nnnn13)CCCC2
InChIInChI=1S/C11H12N6/c1-2-7-12-10-8-5-3-4-6-9(8)13-11-14-15-16-17(10)11/h1,12H,3-7H2
InChIKeyXWFWFCARCCQLSU-UHFFFAOYSA-N
XLogP0.44
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine (CID 3231395) is N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine is C#CCNc1c2c(nc3nnnn13)CCCC2.
What is the InChIKey of N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine?
The InChIKey is XWFWFCARCCQLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c1-2-7-12-10-8-5-3-4-6-9(8)13-11-14-15-16-17(10)11/h1,12H,3-7H2.
What are the key properties of N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine?
N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine has a molecular weight of 228.26 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 3231395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).