2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine

C25H35N5 — CID 126691332

IUPAC2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine
SMILESC=C(C)c1nc(CCC2=C(C)C3N=CC=C(CC)C(CCC)=C3N2)nn1/C(C)=C\C
InChIInChI=1S/C25H35N5/c1-8-11-20-19(10-3)14-15-26-23-18(7)21(27-24(20)23)12-13-22-28-25(16(4)5)30(29-22)17(6)9-2/h9,14-15,23,27H,4,8,10-13H2,1-3,5-7H3/b17-9-
InChIKeyJGGBCCXJEJRXSM-MFOYZWKCSA-N
MW405.59 g/mol
LogP5.85
Rot. Bonds8

About 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine

2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine (PubChem CID 126691332) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine.

Molecular Properties

Compound Name2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine
PubChem CID126691332
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC Name2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine
SMILESC=C(C)c1nc(CCC2=C(C)C3N=CC=C(CC)C(CCC)=C3N2)nn1/C(C)=C\C
InChIInChI=1S/C25H35N5/c1-8-11-20-19(10-3)14-15-26-23-18(7)21(27-24(20)23)12-13-22-28-25(16(4)5)30(29-22)17(6)9-2/h9,14-15,23,27H,4,8,10-13H2,1-3,5-7H3/b17-9-
InChIKeyJGGBCCXJEJRXSM-MFOYZWKCSA-N
XLogP5.85
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine?
The IUPAC name of 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine (CID 126691332) is 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine.
What is the SMILES notation for 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine?
The canonical SMILES for 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine is C=C(C)c1nc(CCC2=C(C)C3N=CC=C(CC)C(CCC)=C3N2)nn1/C(C)=C\C.
What is the InChIKey of 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine?
The InChIKey is JGGBCCXJEJRXSM-MFOYZWKCSA-N. The full InChI is InChI=1S/C25H35N5/c1-8-11-20-19(10-3)14-15-26-23-18(7)21(27-24(20)23)12-13-22-28-25(16(4)5)30(29-22)17(6)9-2/h9,14-15,23,27H,4,8,10-13H2,1-3,5-7H3/b17-9-.
What are the key properties of 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine?
2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine has a molecular weight of 405.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine is sourced from PubChem (CID 126691332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).