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

C16H26N6S — CID 10871367

IUPACN',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine
SMILESCC(C)Sc1nc2nc3c(c(NCCN(C)C)n2n1)CCCC3
InChIInChI=1S/C16H26N6S/c1-11(2)23-16-19-15-18-13-8-6-5-7-12(13)14(22(15)20-16)17-9-10-21(3)4/h11,17H,5-10H2,1-4H3
InChIKeyCIAAIEBWZHUGOH-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.48
Rot. Bonds6

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

N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine (PubChem CID 10871367) has the molecular formula C16H26N6S and a molecular weight of 334.49 g/mol. Its IUPAC name is N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine
PubChem CID10871367
Molecular FormulaC16H26N6S
Molecular Weight334.49 g/mol
Exact Mass334.19
IUPAC NameN',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine
SMILESCC(C)Sc1nc2nc3c(c(NCCN(C)C)n2n1)CCCC3
InChIInChI=1S/C16H26N6S/c1-11(2)23-16-19-15-18-13-8-6-5-7-12(13)14(22(15)20-16)17-9-10-21(3)4/h11,17H,5-10H2,1-4H3
InChIKeyCIAAIEBWZHUGOH-UHFFFAOYSA-N
XLogP2.48
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine (CID 10871367) is N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine is CC(C)Sc1nc2nc3c(c(NCCN(C)C)n2n1)CCCC3.
What is the InChIKey of N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine?
The InChIKey is CIAAIEBWZHUGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6S/c1-11(2)23-16-19-15-18-13-8-6-5-7-12(13)14(22(15)20-16)17-9-10-21(3)4/h11,17H,5-10H2,1-4H3.
What are the key properties of N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine?
N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine has a molecular weight of 334.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)ethane-1,2-diamine is sourced from PubChem (CID 10871367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).