2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine

C8H4Cl2N6S — CID 116799298

IUPAC2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine
SMILESNc1cnn(-c2c(Cl)cc(Cl)c3c2N=S=N3)n1
InChIInChI=1S/C8H4Cl2N6S/c9-3-1-4(10)8(7-6(3)14-17-15-7)16-12-2-5(11)13-16/h1-2H,(H2,11,13)
InChIKeySGHPGJIVDRHZDY-UHFFFAOYSA-N
MW287.14 g/mol
LogP2.88
Rot. Bonds1

About 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine

2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine (PubChem CID 116799298) has the molecular formula C8H4Cl2N6S and a molecular weight of 287.14 g/mol. Its IUPAC name is 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine.

Molecular Properties

Compound Name2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine
PubChem CID116799298
Molecular FormulaC8H4Cl2N6S
Molecular Weight287.14 g/mol
Exact Mass285.96
IUPAC Name2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine
SMILESNc1cnn(-c2c(Cl)cc(Cl)c3c2N=S=N3)n1
InChIInChI=1S/C8H4Cl2N6S/c9-3-1-4(10)8(7-6(3)14-17-15-7)16-12-2-5(11)13-16/h1-2H,(H2,11,13)
InChIKeySGHPGJIVDRHZDY-UHFFFAOYSA-N
XLogP2.88
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-propan-2-yltriazol-4-amine
CID 79508096
1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione
CID 79777663
3-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81335162
5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide
CID 107375951
[2-(2,4,6-trichlorophenyl)triazol-4-yl]methanamine
CID 13163346
5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine
CID 80843556
2-(3-chloro-5-fluorophenyl)triazol-4-amine
CID 107371267
2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine
CID 103388866
methyl 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)azetidine-2-carboxylate
CID 112581498
2-(2-bromo-4,6-difluorophenyl)triazol-4-amine
CID 116799260
2-(3,5-difluorophenyl)triazol-4-amine
CID 82399873
1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine
CID 104881890

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine?
The IUPAC name of 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine (CID 116799298) is 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine.
What is the SMILES notation for 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine?
The canonical SMILES for 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine is Nc1cnn(-c2c(Cl)cc(Cl)c3c2N=S=N3)n1.
What is the InChIKey of 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine?
The InChIKey is SGHPGJIVDRHZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N6S/c9-3-1-4(10)8(7-6(3)14-17-15-7)16-12-2-5(11)13-16/h1-2H,(H2,11,13).
What are the key properties of 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine?
2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine has a molecular weight of 287.14 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine is sourced from PubChem (CID 116799298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).