3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine

C7H9N5S — CID 123231335

IUPAC3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine
SMILESCCCSc1nc(N)c2c(n1)N=N2
InChIInChI=1S/C7H9N5S/c1-2-3-13-7-9-5(8)4-6(10-7)12-11-4/h2-3H2,1H3,(H2,8,9,10,12)
InChIKeyOPRLRNFSQZHQRA-UHFFFAOYSA-N
MW195.25 g/mol
LogP2.29
Rot. Bonds3

About 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine

3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine (PubChem CID 123231335) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine.

Molecular Properties

Compound Name3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine
PubChem CID123231335
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine
SMILESCCCSc1nc(N)c2c(n1)N=N2
InChIInChI=1S/C7H9N5S/c1-2-3-13-7-9-5(8)4-6(10-7)12-11-4/h2-3H2,1H3,(H2,8,9,10,12)
InChIKeyOPRLRNFSQZHQRA-UHFFFAOYSA-N
XLogP2.29
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine with MolForge

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Related Compounds

5-diazenyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 144950117
4-amino-6-ethyl-2-propylsulfanylpyrimidine-5-carbonitrile
CID 100775741
4,5,6-trimethyl-2-propylsulfanylpyrimidine
CID 90393527
2-N,2-N-diethyl-6-propylsulfanyl-1,3,5-triazine-2,4-diamine
CID 80888494
2-propylsulfanylpyrimidin-4-amine
CID 565451
5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
4-N-(3-methylpentyl)-2-propylsulfanylpyrimidine-4,5,6-triamine
CID 144529172
4-[2-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)oxyethoxy]-6-chloro-2-propylsulfanylpyrimidin-5-amine
CID 163203070
4-chloro-6-(methylideneamino)-2-propylsulfanylpyrimidin-5-amine
CID 118889125
6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
CID 161234449
2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
CID 145185559
4-propylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80886795

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine?
The IUPAC name of 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine (CID 123231335) is 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine.
What is the SMILES notation for 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine?
The canonical SMILES for 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine is CCCSc1nc(N)c2c(n1)N=N2.
What is the InChIKey of 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine?
The InChIKey is OPRLRNFSQZHQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-2-3-13-7-9-5(8)4-6(10-7)12-11-4/h2-3H2,1H3,(H2,8,9,10,12).
What are the key properties of 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine?
3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine has a molecular weight of 195.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5,7-tetraen-5-amine is sourced from PubChem (CID 123231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).