2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one

C13H18N4OS — CID 10492878

IUPAC2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCSc1nc2n(C(C)C)c3c(c(=O)n2n1)CCCC3
InChIInChI=1S/C13H18N4OS/c1-8(2)16-10-7-5-4-6-9(10)11(18)17-13(16)14-12(15-17)19-3/h8H,4-7H2,1-3H3
InChIKeyZMTMCDTXAXPJFD-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.07
Rot. Bonds2

About 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one

2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one (PubChem CID 10492878) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one
PubChem CID10492878
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one
SMILESCSc1nc2n(C(C)C)c3c(c(=O)n2n1)CCCC3
InChIInChI=1S/C13H18N4OS/c1-8(2)16-10-7-5-4-6-9(10)11(18)17-13(16)14-12(15-17)19-3/h8H,4-7H2,1-3H3
InChIKeyZMTMCDTXAXPJFD-UHFFFAOYSA-N
XLogP2.07
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The IUPAC name of 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one (CID 10492878) is 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one.
What is the SMILES notation for 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The canonical SMILES for 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one is CSc1nc2n(C(C)C)c3c(c(=O)n2n1)CCCC3.
What is the InChIKey of 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
The InChIKey is ZMTMCDTXAXPJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8(2)16-10-7-5-4-6-9(10)11(18)17-13(16)14-12(15-17)19-3/h8H,4-7H2,1-3H3.
What are the key properties of 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one?
2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one has a molecular weight of 278.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one is sourced from PubChem (CID 10492878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).