7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine

C15H17Cl2N3O3 — CID 167630772

IUPAC7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine
SMILESCC[C@H]1OC(c2ccc3c(Cl)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H17Cl2N3O3/c1-4-9-11-12(23-15(2,3)22-11)10(21-9)7-5-6-8-13(16)18-14(17)19-20(7)8/h5-6,9-12H,4H2,1-3H3/t9-,10?,11-,12+/m1/s1
InChIKeyBRXCOTCHTBNXCG-WAAKLRNESA-N
MW358.23 g/mol
LogP3.41
Rot. Bonds2

About 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine

7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine (PubChem CID 167630772) has the molecular formula C15H17Cl2N3O3 and a molecular weight of 358.23 g/mol. Its IUPAC name is 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine
PubChem CID167630772
Molecular FormulaC15H17Cl2N3O3
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine
SMILESCC[C@H]1OC(c2ccc3c(Cl)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H17Cl2N3O3/c1-4-9-11-12(23-15(2,3)22-11)10(21-9)7-5-6-8-13(16)18-14(17)19-20(7)8/h5-6,9-12H,4H2,1-3H3/t9-,10?,11-,12+/m1/s1
InChIKeyBRXCOTCHTBNXCG-WAAKLRNESA-N
XLogP3.41
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine (CID 167630772) is 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine is CC[C@H]1OC(c2ccc3c(Cl)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is BRXCOTCHTBNXCG-WAAKLRNESA-N. The full InChI is InChI=1S/C15H17Cl2N3O3/c1-4-9-11-12(23-15(2,3)22-11)10(21-9)7-5-6-8-13(16)18-14(17)19-20(7)8/h5-6,9-12H,4H2,1-3H3/t9-,10?,11-,12+/m1/s1.
What are the key properties of 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine?
7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 358.23 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 167630772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).