N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine

C20H20ClN7S — CID 168958998

IUPACN'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
SMILESNCCNc1nc(SCc2ccccc2)nc2c1nnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN7S/c21-16-8-6-14(7-9-16)12-28-19-17(26-27-28)18(23-11-10-22)24-20(25-19)29-13-15-4-2-1-3-5-15/h1-9H,10-13,22H2,(H,23,24,25)
InChIKeyPEKCRUUHFYQARW-UHFFFAOYSA-N
MW425.95 g/mol
LogP3.59
Rot. Bonds8

About N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine

N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine (PubChem CID 168958998) has the molecular formula C20H20ClN7S and a molecular weight of 425.95 g/mol. Its IUPAC name is N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
PubChem CID168958998
Molecular FormulaC20H20ClN7S
Molecular Weight425.95 g/mol
Exact Mass425.12
IUPAC NameN'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
SMILESNCCNc1nc(SCc2ccccc2)nc2c1nnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN7S/c21-16-8-6-14(7-9-16)12-28-19-17(26-27-28)18(23-11-10-22)24-20(25-19)29-13-15-4-2-1-3-5-15/h1-9H,10-13,22H2,(H,23,24,25)
InChIKeyPEKCRUUHFYQARW-UHFFFAOYSA-N
XLogP3.59
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
The IUPAC name of N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine (CID 168958998) is N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine is NCCNc1nc(SCc2ccccc2)nc2c1nnn2Cc1ccc(Cl)cc1.
What is the InChIKey of N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
The InChIKey is PEKCRUUHFYQARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7S/c21-16-8-6-14(7-9-16)12-28-19-17(26-27-28)18(23-11-10-22)24-20(25-19)29-13-15-4-2-1-3-5-15/h1-9H,10-13,22H2,(H,23,24,25).
What are the key properties of N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine?
N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine has a molecular weight of 425.95 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine is sourced from PubChem (CID 168958998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).