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

C11H10Cl2N6S — CID 79508096

IUPAC1-(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
SMILESCC(C)c1c(N)nnn1-c1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H10Cl2N6S/c1-4(2)9-11(14)15-18-19(9)10-6(13)3-5(12)7-8(10)17-20-16-7/h3-4H,14H2,1-2H3
InChIKeyONCXNBDHQZIGRI-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.01
Rot. Bonds2

About 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

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 (PubChem CID 79508096) has the molecular formula C11H10Cl2N6S and a molecular weight of 329.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID79508096
Molecular FormulaC11H10Cl2N6S
Molecular Weight329.22 g/mol
Exact Mass328.01
IUPAC Name1-(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
SMILESCC(C)c1c(N)nnn1-c1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H10Cl2N6S/c1-4(2)9-11(14)15-18-19(9)10-6(13)3-5(12)7-8(10)17-20-16-7/h3-4H,14H2,1-2H3
InChIKeyONCXNBDHQZIGRI-UHFFFAOYSA-N
XLogP4.01
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(N)nnn1-c1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 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?
The InChIKey is ONCXNBDHQZIGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N6S/c1-4(2)9-11(14)15-18-19(9)10-6(13)3-5(12)7-8(10)17-20-16-7/h3-4H,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 329.22 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 79508096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).