3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine

C21H28N6 — CID 56553909

IUPAC3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine
SMILESC=CCN(CC=C)C(CNc1nc2ccccc2c2nc(C)nn12)C(C)C
InChIInChI=1S/C21H28N6/c1-6-12-26(13-7-2)19(15(3)4)14-22-21-24-18-11-9-8-10-17(18)20-23-16(5)25-27(20)21/h6-11,15,19H,1-2,12-14H2,3-5H3,(H,22,24)
InChIKeyLKXIAOKQESLHJL-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.70
Rot. Bonds9

About 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine

3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine (PubChem CID 56553909) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine
PubChem CID56553909
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine
SMILESC=CCN(CC=C)C(CNc1nc2ccccc2c2nc(C)nn12)C(C)C
InChIInChI=1S/C21H28N6/c1-6-12-26(13-7-2)19(15(3)4)14-22-21-24-18-11-9-8-10-17(18)20-23-16(5)25-27(20)21/h6-11,15,19H,1-2,12-14H2,3-5H3,(H,22,24)
InChIKeyLKXIAOKQESLHJL-UHFFFAOYSA-N
XLogP3.70
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine?
The IUPAC name of 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine (CID 56553909) is 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine.
What is the SMILES notation for 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine?
The canonical SMILES for 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine is C=CCN(CC=C)C(CNc1nc2ccccc2c2nc(C)nn12)C(C)C.
What is the InChIKey of 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine?
The InChIKey is LKXIAOKQESLHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-6-12-26(13-7-2)19(15(3)4)14-22-21-24-18-11-9-8-10-17(18)20-23-16(5)25-27(20)21/h6-11,15,19H,1-2,12-14H2,3-5H3,(H,22,24).
What are the key properties of 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine?
3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine has a molecular weight of 364.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-N,2-N-bis(prop-2-enyl)butane-1,2-diamine is sourced from PubChem (CID 56553909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).