1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine

C12H11N7S — CID 19573604

IUPAC1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
SMILESCCn1cc(N)c(-c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C12H11N7S/c1-2-18-5-8(13)9(16-18)10-15-11-7-3-4-20-12(7)14-6-19(11)17-10/h3-6H,2,13H2,1H3
InChIKeyNNTSNVCZXBWYBJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.80
Rot. Bonds2

About 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine

1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine (PubChem CID 19573604) has the molecular formula C12H11N7S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
PubChem CID19573604
Molecular FormulaC12H11N7S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine
SMILESCCn1cc(N)c(-c2nc3c4ccsc4ncn3n2)n1
InChIInChI=1S/C12H11N7S/c1-2-18-5-8(13)9(16-18)10-15-11-7-3-4-20-12(7)14-6-19(11)17-10/h3-6H,2,13H2,1H3
InChIKeyNNTSNVCZXBWYBJ-UHFFFAOYSA-N
XLogP1.80
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine?
The IUPAC name of 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine (CID 19573604) is 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine.
What is the SMILES notation for 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine?
The canonical SMILES for 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine is CCn1cc(N)c(-c2nc3c4ccsc4ncn3n2)n1.
What is the InChIKey of 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine?
The InChIKey is NNTSNVCZXBWYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7S/c1-2-18-5-8(13)9(16-18)10-15-11-7-3-4-20-12(7)14-6-19(11)17-10/h3-6H,2,13H2,1H3.
What are the key properties of 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine?
1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine has a molecular weight of 285.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)pyrazol-4-amine is sourced from PubChem (CID 19573604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).