2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C18H28N6S — CID 11068403

IUPAC2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCCSc1nc2nc3c(c(NCCN4CCCCC4)n2n1)CCCC3
InChIInChI=1S/C18H28N6S/c1-2-25-18-21-17-20-15-9-5-4-8-14(15)16(24(17)22-18)19-10-13-23-11-6-3-7-12-23/h19H,2-13H2,1H3
InChIKeyUOTPFZKMKCXVLX-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.01
Rot. Bonds6

About 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 11068403) has the molecular formula C18H28N6S and a molecular weight of 360.53 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound Name2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID11068403
Molecular FormulaC18H28N6S
Molecular Weight360.53 g/mol
Exact Mass360.21
IUPAC Name2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCCSc1nc2nc3c(c(NCCN4CCCCC4)n2n1)CCCC3
InChIInChI=1S/C18H28N6S/c1-2-25-18-21-17-20-15-9-5-4-8-14(15)16(24(17)22-18)19-10-13-23-11-6-3-7-12-23/h19H,2-13H2,1H3
InChIKeyUOTPFZKMKCXVLX-UHFFFAOYSA-N
XLogP3.01
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 11068403) is 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is CCSc1nc2nc3c(c(NCCN4CCCCC4)n2n1)CCCC3.
What is the InChIKey of 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is UOTPFZKMKCXVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S/c1-2-25-18-21-17-20-15-9-5-4-8-14(15)16(24(17)22-18)19-10-13-23-11-6-3-7-12-23/h19H,2-13H2,1H3.
What are the key properties of 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 360.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 11068403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).