2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

C11H14N4S2 — CID 10754250

IUPAC2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCSc1nc2nc3c(c(SC)n2n1)CCCC3
InChIInChI=1S/C11H14N4S2/c1-16-9-7-5-3-4-6-8(7)12-10-13-11(17-2)14-15(9)10/h3-6H2,1-2H3
InChIKeyCPRAYLJQRRVDIA-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.45
Rot. Bonds2

About 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 10754250) has the molecular formula C11H14N4S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID10754250
Molecular FormulaC11H14N4S2
Molecular Weight266.39 g/mol
Exact Mass266.07
IUPAC Name2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCSc1nc2nc3c(c(SC)n2n1)CCCC3
InChIInChI=1S/C11H14N4S2/c1-16-9-7-5-3-4-6-8(7)12-10-13-11(17-2)14-15(9)10/h3-6H2,1-2H3
InChIKeyCPRAYLJQRRVDIA-UHFFFAOYSA-N
XLogP2.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-Methyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazoline
CID 1481962
8-(methylsulfanyl)-6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine
CID 1234197
2-(Methylsulfonyl)-5-(trifluoromethyl)-6,7,8,9-tetrahydro[1,2,4]triazolo[1,5-a]quinazoline
CID 91926393
3-[(2-Methyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133472593
5-amino-3-(methylthio)-1-[2-(methylthio)-5,6,7,8-tetrahydroquinazolin-4-yl]-1H-pyrazole-4-carbonitrile
CID 23931313
2,4-Bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline
CID 10059608
2-Methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium
CID 10529209
9-Chloro-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 10634738
9-Benzylsulfanyl-2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 10854809
N,N-diethyl-2-propan-2-ylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 11120763
6-Ethyl-5-methyl-7-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonyl chloride
CID 53886151
6-Butyl-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 60518333

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 10754250) is 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is CSc1nc2nc3c(c(SC)n2n1)CCCC3.
What is the InChIKey of 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is CPRAYLJQRRVDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S2/c1-16-9-7-5-3-4-6-8(7)12-10-13-11(17-2)14-15(9)10/h3-6H2,1-2H3.
What are the key properties of 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 266.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(methylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 10754250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).