N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C14H20ClN5S — CID 11034739

IUPACN-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCC(C)Sc1nc2nc3c(c(NCCCl)n2n1)CCCC3
InChIInChI=1S/C14H20ClN5S/c1-9(2)21-14-18-13-17-11-6-4-3-5-10(11)12(16-8-7-15)20(13)19-14/h9,16H,3-8H2,1-2H3
InChIKeyIRTIZGGQGXXYTL-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.15
Rot. Bonds5

About N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 11034739) has the molecular formula C14H20ClN5S and a molecular weight of 325.87 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID11034739
Molecular FormulaC14H20ClN5S
Molecular Weight325.87 g/mol
Exact Mass325.11
IUPAC NameN-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCC(C)Sc1nc2nc3c(c(NCCCl)n2n1)CCCC3
InChIInChI=1S/C14H20ClN5S/c1-9(2)21-14-18-13-17-11-6-4-3-5-10(11)12(16-8-7-15)20(13)19-14/h9,16H,3-8H2,1-2H3
InChIKeyIRTIZGGQGXXYTL-UHFFFAOYSA-N
XLogP3.15
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 11034739) is N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is CC(C)Sc1nc2nc3c(c(NCCCl)n2n1)CCCC3.
What is the InChIKey of N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is IRTIZGGQGXXYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5S/c1-9(2)21-14-18-13-17-11-6-4-3-5-10(11)12(16-8-7-15)20(13)19-14/h9,16H,3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 325.87 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 11034739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).