N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine

C20H30N6S — CID 10949065

IUPACN-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
SMILESC=CCN(CC=C)CCNc1c2c(nc3nc(SC(C)C)nn13)CCCC2
InChIInChI=1S/C20H30N6S/c1-5-12-25(13-6-2)14-11-21-18-16-9-7-8-10-17(16)22-19-23-20(24-26(18)19)27-15(3)4/h5-6,15,21H,1-2,7-14H2,3-4H3
InChIKeyFFXWTNIFZRGPTQ-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.59
Rot. Bonds10

About N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine

N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine (PubChem CID 10949065) has the molecular formula C20H30N6S and a molecular weight of 386.57 g/mol. Its IUPAC name is N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
PubChem CID10949065
Molecular FormulaC20H30N6S
Molecular Weight386.57 g/mol
Exact Mass386.23
IUPAC NameN-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
SMILESC=CCN(CC=C)CCNc1c2c(nc3nc(SC(C)C)nn13)CCCC2
InChIInChI=1S/C20H30N6S/c1-5-12-25(13-6-2)14-11-21-18-16-9-7-8-10-17(16)22-19-23-20(24-26(18)19)27-15(3)4/h5-6,15,21H,1-2,7-14H2,3-4H3
InChIKeyFFXWTNIFZRGPTQ-UHFFFAOYSA-N
XLogP3.59
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
The IUPAC name of N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine (CID 10949065) is N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
The canonical SMILES for N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine is C=CCN(CC=C)CCNc1c2c(nc3nc(SC(C)C)nn13)CCCC2.
What is the InChIKey of N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
The InChIKey is FFXWTNIFZRGPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S/c1-5-12-25(13-6-2)14-11-21-18-16-9-7-8-10-17(16)22-19-23-20(24-26(18)19)27-15(3)4/h5-6,15,21H,1-2,7-14H2,3-4H3.
What are the key properties of N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine has a molecular weight of 386.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-N',N'-bis(prop-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 10949065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).